Navigation

HEAS Data Platform · Materials Science Database

Ta6Nb2Mo

Alexandria ALEX

Alex-ID: agm005659528 · Space group: Cmcm (#63)

Basic Information

Formula
Ta6Nb2Mo
Alex-ID
agm005659528
Elements
3
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
360.76
ų
Cell a
4.6622
Å
Cell b
12.6485
Å
Cell c
12.6485
Å
α angle
28.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6Nb2Mo
Ta
12.00 · 66.7%
Nb
4.00 · 22.2%
Mo
2.00 · 11.1%

Energy & Stability

Energy above hull
0.5076
eV/atom
Formation energy
0.4422
eV/atom
Corrected total energy
-196.2137
eV
Raw total energy
-196.2136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
19.6028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2945_spg63

Decomposition

Ta2Nb Ta5Mo2 TaNb4

Computed at

2023-07-08 21:06:02.585736

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: agm005659528).

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 agm005659528
data_agm005659528
_cell_length_a     4.66223
_cell_length_b     12.64852
_cell_length_c     12.64852
_cell_angle_alpha  28.92477
_cell_angle_beta   90.00116
_cell_angle_gamma  90.00116
_cell_volume       360.75649
_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 0.24997 0.76842 0.54438 1.00000
  Ta2 Ta 0.25003 0.45562 0.23158 1.00000
  Ta3 Ta 0.75003 0.23158 0.45562 1.00000
  Ta4 Ta 0.74997 0.54438 0.76842 1.00000
  Ta5 Ta 0.74997 0.01107 0.27777 1.00000
  Ta6 Ta 0.75003 0.72223 0.98893 1.00000
  Ta7 Ta 0.25003 0.98893 0.72223 1.00000
  Ta8 Ta 0.24997 0.27777 0.01107 1.00000
  Ta9 Ta 0.25000 0.77339 0.10750 1.00000
  Ta10 Ta 0.25000 0.89250 0.22661 1.00000
  Ta11 Ta 0.75000 0.22661 0.89250 1.00000
  Ta12 Ta 0.75000 0.10750 0.77339 1.00000
  Nb1 Nb 0.25000 0.62472 0.87739 1.00000
  Nb2 Nb 0.25000 0.12261 0.37528 1.00000
  Nb3 Nb 0.75000 0.37528 0.12261 1.00000
  Nb4 Nb 0.75000 0.87739 0.62472 1.00000
  Mo1 Mo 0.25000 0.18798 0.81202 1.00000
  Mo2 Mo 0.75000 0.81202 0.18798 1.00000
Get direct link