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Ta2(NbMo2)3

Alexandria ALEX

Alex-ID: agm005609197 · Space group: Cmmm (#65)

Basic Information

Formula
Ta2(NbMo2)3
Alex-ID
agm005609197
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
197.22
ų
Cell a
3.0818
Å
Cell b
8.3443
Å
Cell c
8.3443
Å
α angle
66.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2(NbMo2)3
Ta
2.00 · 18.2%
Nb
3.00 · 27.3%
Mo
6.00 · 54.5%

Energy & Stability

Energy above hull
0.5778
eV/atom
Formation energy
0.4110
eV/atom
Corrected total energy
-114.3803
eV
Raw total energy
-114.3803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5313
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_439_spg65

Decomposition

Ta2Mo3 NbMo

Computed at

2023-06-12 16:55:09.094263

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: agm005609197).

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 agm005609197
data_agm005609197
_cell_length_a     3.08182
_cell_length_b     8.34426
_cell_length_c     8.34426
_cell_angle_alpha  66.79397
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.21641
_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 0.00000 0.25244 0.74756 1.00000
  Ta2 Ta 0.00000 0.74756 0.25244 1.00000
  Nb1 Nb 0.00000 0.19125 0.19125 1.00000
  Nb2 Nb 0.00000 0.80875 0.80875 1.00000
  Nb3 Nb 0.50000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.40404 0.40404 1.00000
  Mo2 Mo 0.50000 0.59596 0.59596 1.00000
  Mo3 Mo 0.50000 0.90987 0.41367 1.00000
  Mo4 Mo 0.50000 0.09013 0.58633 1.00000
  Mo5 Mo 0.50000 0.41367 0.90987 1.00000
  Mo6 Mo 0.50000 0.58633 0.09013 1.00000
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