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Ta4Mo3

Alexandria ALEX

Alex-ID: agm005487010 · Space group: Fmm2 (#42)

Basic Information

Formula
Ta4Mo3
Alex-ID
agm005487010
Elements
2
Sites
7
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
119.67
ų
Cell a
16.1286
Å
Cell b
16.0459
Å
Cell c
2.8205
Å
α angle
86.65
°
β angle
83.30
°
γ angle
10.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Mo3
Ta
4.00 · 57.1%
Mo
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1233
eV/atom
Formation energy
-0.0627
eV/atom
Corrected total energy
-80.3424
eV
Raw total energy
-80.3424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
7.6897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_34_spg69

Decomposition

Ta5Mo3 TaMo

Computed at

2023-03-18 00:04:52.133225

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: agm005487010).

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 agm005487010
data_agm005487010
_cell_length_a     16.12860
_cell_length_b     16.04589
_cell_length_c     2.82046
_cell_angle_alpha  86.64717
_cell_angle_beta   83.29897
_cell_angle_gamma  10.05386
_cell_volume       119.66980
_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
  Ta1 Ta 0.14147 0.14147 0.85853 1.00000
  Ta2 Ta 0.28218 0.28218 0.71782 1.00000
  Ta3 Ta 0.85751 0.85751 0.14249 1.00000
  Ta4 Ta 0.43276 0.43276 0.56724 1.00000
  Mo1 Mo 0.00330 0.00330 0.99670 1.00000
  Mo2 Mo 0.57065 0.57065 0.42935 1.00000
  Mo3 Mo 0.71214 0.71214 0.28786 1.00000
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