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Sb5As

Alexandria ALEX

Alex-ID: agm005432840 · Space group: Amm2 (#38)

Basic Information

Formula
Sb5As
Alex-ID
agm005432840
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
168.45
ų
Cell a
8.5351
Å
Cell b
8.5351
Å
Cell c
5.2304
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.76
°

Composition

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

Energy & Stability

Energy above hull
0.2539
eV/atom
Formation energy
0.2497
eV/atom
Corrected total energy
-23.7634
eV
Raw total energy
-23.7634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
2.6353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_543_spg38

Decomposition

SbAs Sb

Computed at

2023-03-18 06:12:19.280075

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: agm005432840).

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 agm005432840
data_agm005432840
_cell_length_a     8.53514
_cell_length_b     8.53514
_cell_length_c     5.23042
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.76244
_cell_volume       168.45069
_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 0.35010 0.64990 0.00000 1.00000
  Sb2 Sb 0.66429 0.33571 0.00000 1.00000
  Sb3 Sb 0.45462 0.54538 0.50000 1.00000
  Sb4 Sb 0.76685 0.23315 0.50000 1.00000
  Sb5 Sb 0.12958 0.87042 0.50000 1.00000
  As1 As 0.96789 0.03211 0.00000 1.00000
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