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Ta3Mo4

Alexandria ALEX

Alex-ID: agm003258024 · Space group: C2/m (#12)

Basic Information

Formula
Ta3Mo4
Alex-ID
agm003258024
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.11
ų
Cell a
5.3161
Å
Cell b
5.3161
Å
Cell c
5.3376
Å
α angle
84.99
°
β angle
84.99
°
γ angle
51.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Mo4
Mo
4.00 · 57.1%
Ta
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
-0.1181
eV/atom
Corrected total energy
-79.7094
eV
Raw total energy
-79.7094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_31_spg12

Decomposition

Ta3Mo4

Computed at

2021-12-03 06:26:53.087769

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: agm003258024).

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 agm003258024
data_agm003258024
_cell_length_a     5.31610
_cell_length_b     5.31610
_cell_length_c     5.33757
_cell_angle_alpha  84.98933
_cell_angle_beta   84.98933
_cell_angle_gamma  51.26074
_cell_volume       117.10566
_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 0.99844 0.99844 0.00050 1.00000
  Mo2 Mo 0.71584 0.71584 0.14236 1.00000
  Mo3 Mo 0.14296 0.14296 0.42335 1.00000
  Mo4 Mo 0.57132 0.57132 0.71950 1.00000
  Ta1 Ta 0.43088 0.43088 0.28732 1.00000
  Ta2 Ta 0.85714 0.85714 0.57143 1.00000
  Ta3 Ta 0.28341 0.28341 0.85554 1.00000
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