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Sb3As

Alexandria ALEX

Alex-ID: agm005520366 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Sb3As
Alex-ID
agm005520366
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
407.16
ų
Cell a
6.5545
Å
Cell b
6.5545
Å
Cell c
10.9435
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb3As
Sb
12.00 · 75.0%
As
4.00 · 25.0%

Energy & Stability

Energy above hull
0.3656
eV/atom
Formation energy
0.3592
eV/atom
Corrected total energy
-62.3198
eV
Raw total energy
-62.3198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5_spg194

Decomposition

SbAs Sb

Computed at

2023-07-07 23:07:49

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: agm005520366).

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 agm005520366
data_agm005520366
_cell_length_a     6.55449
_cell_length_b     6.55449
_cell_length_c     10.94352
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       407.16047
_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 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Sb3 Sb 0.00000 0.50000 0.00000 1.00000
  Sb4 Sb 0.50000 0.50000 0.00000 1.00000
  Sb5 Sb 0.50000 0.50000 0.50000 1.00000
  Sb6 Sb 0.00000 0.50000 0.50000 1.00000
  Sb7 Sb 0.83918 0.67836 0.25000 1.00000
  Sb8 Sb 0.16082 0.32164 0.75000 1.00000
  Sb9 Sb 0.32164 0.16082 0.25000 1.00000
  Sb10 Sb 0.83918 0.16082 0.25000 1.00000
  Sb11 Sb 0.16082 0.83918 0.75000 1.00000
  Sb12 Sb 0.67836 0.83918 0.75000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  As3 As 0.33333 0.66667 0.25000 1.00000
  As4 As 0.66667 0.33333 0.75000 1.00000
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