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Ta2Mo

Alexandria ALEX

Alex-ID: agm005513628 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ta2Mo
Alex-ID
agm005513628
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
212.41
ų
Cell a
3.8512
Å
Cell b
3.8512
Å
Cell c
14.5783
Å
α angle
97.59
°
β angle
97.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Mo
Mo
4.00 · 33.3%
Ta
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2938
eV/atom
Formation energy
0.1367
eV/atom
Corrected total energy
-136.5057
eV
Raw total energy
-136.5057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
13.4127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

Ta5Mo3 Ta5Mo2

Computed at

2023-04-20 01:47:13

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: agm005513628).

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 agm005513628
data_agm005513628
_cell_length_a     3.85117
_cell_length_b     3.85117
_cell_length_c     14.57826
_cell_angle_alpha  97.59016
_cell_angle_beta   97.59016
_cell_angle_gamma  90.00000
_cell_volume       212.41217
_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
  Mo1 Mo 0.08298 0.08298 0.16597 1.00000
  Mo2 Mo 0.91702 0.91702 0.83403 1.00000
  Mo3 Mo 0.33298 0.83298 0.66597 1.00000
  Mo4 Mo 0.16702 0.66702 0.33403 1.00000
  Ta1 Ta 0.25053 0.25053 0.50106 1.00000
  Ta2 Ta 0.74947 0.74947 0.49894 1.00000
  Ta3 Ta 0.50053 0.00053 0.00106 1.00000
  Ta4 Ta 0.99947 0.49947 0.99894 1.00000
  Ta5 Ta 0.41624 0.41624 0.83247 1.00000
  Ta6 Ta 0.58376 0.58376 0.16753 1.00000
  Ta7 Ta 0.66624 0.16624 0.33247 1.00000
  Ta8 Ta 0.83376 0.33376 0.66753 1.00000
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