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TaNbW4

Alexandria ALEX

Alex-ID: agm005775097 · Space group: C2/m (#12)

Basic Information

Formula
TaNbW4
Alex-ID
agm005775097
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
100.33
ų
Cell a
3.2166
Å
Cell b
5.3542
Å
Cell c
6.4339
Å
α angle
72.55
°
β angle
90.00
°
γ angle
72.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNbW4
Ta
1.00 · 16.7%
Nb
1.00 · 16.7%
W
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.0928
eV/atom
Corrected total energy
-74.2920
eV
Raw total energy
-74.2920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
2.5010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1592_spg12

Decomposition

Nb2W5 NbW TaW2

Computed at

2023-07-30 18:13:40.538115

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: agm005775097).

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 agm005775097
data_agm005775097
_cell_length_a     3.21661
_cell_length_b     5.35418
_cell_length_c     6.43391
_cell_angle_alpha  72.55288
_cell_angle_beta   90.00023
_cell_angle_gamma  72.51924
_cell_volume       100.33208
_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 0.50056 0.49544 0.00185 1.00000
  Nb1 Nb 0.50057 0.49542 0.50188 1.00000
  W1 W 0.17094 0.15460 0.83690 1.00000
  W2 W 0.83020 0.83621 0.16686 1.00000
  W3 W 0.17045 0.15571 0.33684 1.00000
  W4 W 0.83067 0.83518 0.66685 1.00000
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