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TaMo3W5

Alexandria ALEX

Alex-ID: agm005963984 · Space group: P-1 (#2)

Basic Information

Formula
TaMo3W5
Alex-ID
agm005963984
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
292.22
ų
Cell a
7.1324
Å
Cell b
8.2925
Å
Cell c
9.5732
Å
α angle
125.16
°
β angle
116.64
°
γ angle
105.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaMo3W5
Ta
2.00 · 11.1%
Mo
6.00 · 33.3%
W
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.0599
eV/atom
Corrected total energy
-219.3009
eV
Raw total energy
-219.3009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
8.0967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_418_spg2

Decomposition

Ta2Mo4W3 Mo4W TaW7

Computed at

2023-08-05 20:56:44.399323

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: agm005963984).

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 agm005963984
data_agm005963984
_cell_length_a     7.13237
_cell_length_b     8.29252
_cell_length_c     9.57320
_cell_angle_alpha  125.16400
_cell_angle_beta   116.63663
_cell_angle_gamma  105.01793
_cell_volume       292.22281
_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 0.99958 0.99785 0.66477 1.00000
  Ta2 Ta 0.00042 0.00215 0.33523 1.00000
  Mo1 Mo 0.50312 0.33492 0.83484 1.00000
  Mo2 Mo 0.00105 0.33511 0.33402 1.00000
  Mo3 Mo 0.00000 0.00000 0.00000 1.00000
  Mo4 Mo 0.50000 0.00000 0.50000 1.00000
  Mo5 Mo 0.49688 0.66508 0.16516 1.00000
  Mo6 Mo 0.99895 0.66489 0.66598 1.00000
  W1 W 0.50069 0.00046 0.16668 1.00000
  W2 W 0.49794 0.66578 0.83056 1.00000
  W3 W 0.00095 0.33397 0.00122 1.00000
  W4 W 0.99962 0.66032 0.32962 1.00000
  W5 W 0.00038 0.33968 0.67038 1.00000
  W6 W 0.99905 0.66603 0.99878 1.00000
  W7 W 0.49891 0.66640 0.50094 1.00000
  W8 W 0.50206 0.33422 0.16944 1.00000
  W9 W 0.49931 0.99954 0.83332 1.00000
  W10 W 0.50109 0.33360 0.49906 1.00000
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