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Ta4Mo2W5

Alexandria ALEX

Alex-ID: agm005676468 · Space group: P2/m (#10)

Basic Information

Formula
Ta4Mo2W5
Alex-ID
agm005676468
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
189.45
ų
Cell a
2.6537
Å
Cell b
7.2986
Å
Cell c
9.7983
Å
α angle
86.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Mo2W5
Ta
4.00 · 36.4%
Mo
2.00 · 18.2%
W
5.00 · 45.5%

Energy & Stability

Energy above hull
0.4619
eV/atom
Formation energy
0.3132
eV/atom
Corrected total energy
-130.3939
eV
Raw total energy
-130.3939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
8.5967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Ta4MoW5 Ta3Mo3W2 TaW2

Computed at

2023-06-22 04:19:34.576378

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: agm005676468).

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 agm005676468
data_agm005676468
_cell_length_a     2.65375
_cell_length_b     7.29862
_cell_length_c     9.79826
_cell_angle_alpha  86.60275
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.44608
_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 0.30766 0.55005 1.00000
  Ta2 Ta 0.50000 0.85425 0.90343 1.00000
  Ta3 Ta 0.50000 0.69234 0.44995 1.00000
  Ta4 Ta 0.50000 0.14575 0.09657 1.00000
  Mo1 Mo 0.00000 0.95138 0.63784 1.00000
  Mo2 Mo 0.00000 0.04862 0.36216 1.00000
  W1 W 0.00000 0.41600 0.27739 1.00000
  W2 W 0.00000 0.77808 0.17669 1.00000
  W3 W 0.00000 0.50000 0.00000 1.00000
  W4 W 0.00000 0.22192 0.82331 1.00000
  W5 W 0.00000 0.58400 0.72261 1.00000
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