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Sb2As

Alexandria ALEX

Alex-ID: agm005432843 · Space group: I4/mcm (#140)

Basic Information

Formula
Sb2As
Alex-ID
agm005432843
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
154.17
ų
Cell a
5.9521
Å
Cell b
5.9521
Å
Cell c
5.9521
Å
α angle
102.66
°
β angle
102.66
°
γ angle
124.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2As
Sb
4.00 · 66.7%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3330
eV/atom
Formation energy
0.3244
eV/atom
Corrected total energy
-23.8420
eV
Raw total energy
-23.8420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_380_spg140

Decomposition

SbAs Sb

Computed at

2023-03-18 06:09:01.467522

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: agm005432843).

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 agm005432843
data_agm005432843
_cell_length_a     5.95208
_cell_length_b     5.95208
_cell_length_c     5.95208
_cell_angle_alpha  102.66152
_cell_angle_beta   102.66152
_cell_angle_gamma  124.16777
_cell_volume       154.16745
_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 0.35955 0.14045 0.50000 1.00000
  Sb2 Sb 0.64045 0.85955 0.50000 1.00000
  Sb3 Sb 0.14045 0.64045 0.78091 1.00000
  Sb4 Sb 0.85955 0.35955 0.21909 1.00000
  As1 As 0.25000 0.25000 0.00000 1.00000
  As2 As 0.75000 0.75000 0.00000 1.00000
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