Download citation
Download citation
link to html
There has been considerable controversy regarding the structure of TiBe12, which is variously reported as hexagonal and tetragonal. Lattice dynamics simulations based on density functional theory (DFT) show the tetragonal phase space group I4/mmm to be more stable over all temperatures, while the hexagonal phase exhibits an imaginary phonon mode, which, if followed, would lead to the cell adopting the tetragonal structure. We then report the predicted ground state elastic constants and temperature dependence of the bulk modulus and thermal expansion for the tetragonal phase.

Supporting information


Crystallographic Information File (CIF)
Contains datablock I


Portable Document Format (PDF) file
Supporting information

CCDC reference: 1455788

Computing details top

Beryllium titanium (12/1) top
Crystal data top
Be12Tic = 4.1641 Å
Tetragonal, I4/mmmV = 225.52 Å3
a = 7.3592 ÅZ = 2
Data collection top
h = l =
k =
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top

Follow Acta Cryst. B
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds