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Ta3(Mo4W)2

Alexandria ALEX

Alex-ID: agm005643472 · Space group: Cmmm (#65)

Basic Information

Formula
Ta3(Mo4W)2
Alex-ID
agm005643472
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
226.73
ų
Cell a
3.1036
Å
Cell b
9.6075
Å
Cell c
8.9936
Å
α angle
122.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3(Mo4W)2
Ta
3.00 · 23.1%
Mo
8.00 · 61.5%
W
2.00 · 15.4%

Energy & Stability

Energy above hull
0.6254
eV/atom
Formation energy
0.4780
eV/atom
Corrected total energy
-141.8987
eV
Raw total energy
-141.8987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_296_spg65

Decomposition

Ta2Mo4W3 Mo4W TaMo3

Computed at

2023-06-18 17:44:56.151422

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: agm005643472).

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 agm005643472
data_agm005643472
_cell_length_a     3.10359
_cell_length_b     9.60750
_cell_length_c     8.99362
_cell_angle_alpha  122.27859
_cell_angle_beta   89.99744
_cell_angle_gamma  89.99993
_cell_volume       226.72697
_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 0.00000 0.00000 1.00000
  Ta2 Ta 1.00000 0.24572 0.99998 1.00000
  Ta3 Ta 0.00000 0.75428 0.00002 1.00000
  Mo1 Mo 0.00005 0.58245 0.16495 1.00000
  Mo2 Mo 0.99995 0.41755 0.83505 1.00000
  Mo3 Mo 0.99998 0.13999 0.28005 1.00000
  Mo4 Mo 0.00002 0.86001 0.71995 1.00000
  Mo5 Mo 0.50001 0.59776 0.68353 1.00000
  Mo6 Mo 0.50001 0.08580 0.68344 1.00000
  Mo7 Mo 0.49999 0.91420 0.31656 1.00000
  Mo8 Mo 0.49999 0.40224 0.31647 1.00000
  W1 W 0.49996 0.27828 0.55651 1.00000
  W2 W 0.50004 0.72172 0.44349 1.00000
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