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Sb2W3

Alexandria ALEX

Alex-ID: agm005508162 · Space group: Fdd2 (#43)

Basic Information

Formula
Sb2W3
Alex-ID
agm005508162
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
200.64
ų
Cell a
8.6344
Å
Cell b
8.0661
Å
Cell c
5.3429
Å
α angle
77.23
°
β angle
65.65
°
γ angle
37.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2W3
Sb
4.00 · 40.0%
W
6.00 · 60.0%

Energy & Stability

Energy above hull
0.6076
eV/atom
Formation energy
0.6076
eV/atom
Corrected total energy
-88.1323
eV
Raw total energy
-88.1323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
5.2712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_317_spg43

Decomposition

W Sb

Computed at

2023-03-20 12:44:30.403521

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: agm005508162).

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 agm005508162
data_agm005508162
_cell_length_a     8.63438
_cell_length_b     8.06612
_cell_length_c     5.34293
_cell_angle_alpha  77.22677
_cell_angle_beta   65.65338
_cell_angle_gamma  37.11985
_cell_volume       200.63538
_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
  Sb1 Sb 0.87773 0.20648 0.49154 1.00000
  Sb2 Sb 0.42425 0.49154 0.20648 1.00000
  Sb3 Sb 0.04352 0.37227 0.82575 1.00000
  Sb4 Sb 0.75846 0.82575 0.37227 1.00000
  W1 W 0.42841 0.78555 0.53895 1.00000
  W2 W 0.24709 0.53895 0.78555 1.00000
  W3 W 0.46445 0.82159 0.00291 1.00000
  W4 W 0.71105 0.00291 0.82159 1.00000
  W5 W 0.02252 0.97748 0.97748 1.00000
  W6 W 0.27252 0.22748 0.22748 1.00000
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