Navigation

HEAS Data Platform · Materials Science Database

Ta3(Mo3W)2

Alexandria ALEX

Alex-ID: agm005609173 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ta3(Mo3W)2
Alex-ID
agm005609173
Elements
3
Sites
22
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
386.39
ų
Cell a
9.3976
Å
Cell b
5.0240
Å
Cell c
8.1838
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3(Mo3W)2
Ta
6.00 · 27.3%
Mo
12.00 · 54.5%
W
4.00 · 18.2%

Energy & Stability

Energy above hull
0.6077
eV/atom
Formation energy
0.4482
eV/atom
Corrected total energy
-243.0422
eV
Raw total energy
-243.0422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
23.6047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_423_spg71

Decomposition

TaMo2W TaMo2

Computed at

2023-06-12 16:32:16.313938

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: agm005609173).

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 agm005609173
data_agm005609173
_cell_length_a     9.39763
_cell_length_b     5.02402
_cell_length_c     8.18380
_cell_angle_alpha  89.99626
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       386.38923
_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 0.50000 0.50000 0.50000 1.00000
  Ta2 Ta 0.00001 0.50001 0.80762 1.00000
  Ta3 Ta 0.99999 0.49999 0.19238 1.00000
  Ta4 Ta 0.50000 0.00001 0.30762 1.00000
  Ta5 Ta 0.50001 0.99999 0.69238 1.00000
  Ta6 Ta 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.23616 0.49969 0.00001 1.00000
  Mo2 Mo 0.26529 0.49973 0.32678 1.00000
  Mo3 Mo 0.26529 0.49972 0.67323 1.00000
  Mo4 Mo 0.76529 0.00028 0.82677 1.00000
  Mo5 Mo 0.76529 0.00027 0.17322 1.00000
  Mo6 Mo 0.73616 0.00031 0.49999 1.00000
  Mo7 Mo 0.26384 0.99969 0.50001 1.00000
  Mo8 Mo 0.23471 0.99972 0.17323 1.00000
  Mo9 Mo 0.23471 0.99973 0.82678 1.00000
  Mo10 Mo 0.73471 0.50027 0.67322 1.00000
  Mo11 Mo 0.73471 0.50028 0.32677 1.00000
  Mo12 Mo 0.76384 0.50031 0.99999 1.00000
  W1 W 0.50000 0.24468 0.99998 1.00000
  W2 W 1.00000 0.25532 0.50002 1.00000
  W3 W 0.00000 0.74468 0.49998 1.00000
  W4 W 0.50000 0.75532 0.00002 1.00000
Get direct link