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Sb5As

Alexandria ALEX

Alex-ID: agm005458772 · Space group: Cm (#8)

Basic Information

Formula
Sb5As
Alex-ID
agm005458772
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
168.67
ų
Cell a
6.2584
Å
Cell b
6.2584
Å
Cell c
7.7554
Å
α angle
70.52
°
β angle
70.52
°
γ angle
36.37
°

Composition

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

Energy & Stability

Energy above hull
0.1978
eV/atom
Formation energy
0.1935
eV/atom
Corrected total energy
-24.1006
eV
Raw total energy
-24.1006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1231
eV
DOS at Fermi level
2.7185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_61_spg8

Decomposition

SbAs Sb

Computed at

2023-03-18 06:16:00.664586

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: agm005458772).

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 agm005458772
data_agm005458772
_cell_length_a     6.25838
_cell_length_b     6.25838
_cell_length_c     7.75542
_cell_angle_alpha  70.52417
_cell_angle_beta   70.52417
_cell_angle_gamma  36.36942
_cell_volume       168.66948
_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 0.69528 0.69528 0.73805 1.00000
  Sb2 Sb 0.29437 0.29437 0.37193 1.00000
  Sb3 Sb 0.43741 0.43741 0.69741 1.00000
  Sb4 Sb 0.01272 0.01272 0.31261 1.00000
  Sb5 Sb 0.72165 0.72165 0.13372 1.00000
  As1 As 0.00524 0.00524 0.91294 1.00000
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