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Ta(NbMo)2

Alexandria ALEX

Alex-ID: agm003389014 · Space group: Imma (#74)

Basic Information

Formula
Ta(NbMo)2
Alex-ID
agm003389014
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
189.76
ų
Cell a
6.9946
Å
Cell b
6.9941
Å
Cell c
4.5970
Å
α angle
109.17
°
β angle
109.18
°
γ angle
100.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(NbMo)2
Ta
2.00 · 20.0%
Nb
4.00 · 40.0%
Mo
4.00 · 40.0%

Energy & Stability

Energy above hull
0.6442
eV/atom
Formation energy
0.4923
eV/atom
Corrected total energy
-102.3857
eV
Raw total energy
-102.3857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.4926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1390_spg74

Decomposition

Ta(NbMo)2

Computed at

2022-02-19 17:24:44.811236

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: agm003389014).

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 agm003389014
data_agm003389014
_cell_length_a     6.99456
_cell_length_b     6.99414
_cell_length_c     4.59703
_cell_angle_alpha  109.16817
_cell_angle_beta   109.17811
_cell_angle_gamma  100.47715
_cell_volume       189.76060
_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 0.08498 0.91502 0.25002 1.00000
  Ta2 Ta 0.91502 0.08498 0.74998 1.00000
  Nb1 Nb 0.80511 0.62172 0.46307 1.00000
  Nb2 Nb 0.37828 0.19489 0.03696 1.00000
  Nb3 Nb 0.62172 0.80511 0.96304 1.00000
  Nb4 Nb 0.19489 0.37828 0.53693 1.00000
  Mo1 Mo 0.38040 0.61960 0.25001 1.00000
  Mo2 Mo 0.78235 0.21765 0.24995 1.00000
  Mo3 Mo 0.21765 0.78235 0.75005 1.00000
  Mo4 Mo 0.61960 0.38040 0.74999 1.00000
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