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Sb5As

Alexandria ALEX

Alex-ID: agm005441625 · Space group: P4/mmm (#123)

Basic Information

Formula
Sb5As
Alex-ID
agm005441625
Elements
2
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
158.00
ų
Cell a
3.1802
Å
Cell b
3.1802
Å
Cell c
15.6224
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb5As
Sb
5.00 · 83.3%
As
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3264
eV/atom
Formation energy
0.3221
eV/atom
Corrected total energy
-23.3289
eV
Raw total energy
-23.3289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_6_spg123

Decomposition

SbAs Sb

Computed at

2023-03-22 14:56:38.557013

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: agm005441625).

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 agm005441625
data_agm005441625
_cell_length_a     3.18025
_cell_length_b     3.18025
_cell_length_c     15.62242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.00471
_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 0.00000 0.00000 0.85844 1.00000
  Sb2 Sb 0.00000 0.00000 0.14156 1.00000
  Sb3 Sb 0.50000 0.50000 0.67681 1.00000
  Sb4 Sb 0.50000 0.50000 0.32319 1.00000
  Sb5 Sb 0.00000 0.00000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
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