Navigation

HEAS Data Platform · Materials Science Database

Ti(BeMo)2

Alexandria ALEX

Alex-ID: agm002961982 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ti(BeMo)2
Alex-ID
agm002961982
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
126.69
ų
Cell a
6.2636
Å
Cell b
6.2636
Å
Cell c
3.2291
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(BeMo)2
Be
4.00 · 40.0%
Mo
4.00 · 40.0%
Ti
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.2252
eV/atom
Corrected total energy
-76.2710
eV
Raw total energy
-76.2710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Ti2Mo3 Ti3Mo2 Be2Mo

Computed at

2016-12-21 12:53:17

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002961982).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm002961982
data_agm002961982
_cell_length_a     6.26357
_cell_length_b     6.26357
_cell_length_c     3.22914
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       126.68650
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Be1 Be 0.38422 0.88422 0.00000 1.00000
  Be2 Be 0.88422 0.61578 0.00000 1.00000
  Be3 Be 0.61578 0.11578 0.00000 1.00000
  Be4 Be 0.11578 0.38422 0.00000 1.00000
  Mo1 Mo 0.17705 0.67705 0.50000 1.00000
  Mo2 Mo 0.67705 0.82295 0.50000 1.00000
  Mo3 Mo 0.82295 0.32295 0.50000 1.00000
  Mo4 Mo 0.32295 0.17705 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
Get direct link