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Ta2NbMo2

Alexandria ALEX

Alex-ID: agm014044735 · Space group: R-3m (#166)

Basic Information

Formula
Ta2NbMo2
Alex-ID
agm014044735
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
85.89
ų
Cell a
5.4300
Å
Cell b
5.4300
Å
Cell c
5.4300
Å
α angle
49.79
°
β angle
49.79
°
γ angle
49.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2NbMo2
Ta
2.00 · 40.0%
Nb
1.00 · 20.0%
Mo
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-0.1448
eV/atom
Corrected total energy
-56.1614
eV
Raw total energy
-56.1614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

Ta3Nb2Mo3 TaMo

Computed at

2025-04-16 16:28:06

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: agm014044735).

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 agm014044735
data_agm014044735
_cell_length_a     5.43003
_cell_length_b     5.43003
_cell_length_c     5.43003
_cell_angle_alpha  49.79137
_cell_angle_beta   49.79137
_cell_angle_gamma  49.79137
_cell_volume       85.89365
_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 0.79399 0.79399 0.79399 1.00000
  Ta2 Ta 0.20601 0.20601 0.20601 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.40289 0.40289 0.40289 1.00000
  Mo2 Mo 0.59711 0.59711 0.59711 1.00000
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