Navigation

HEAS Data Platform · Materials Science Database

SbAs2

Alexandria ALEX

Alex-ID: agm005432845 · Space group: Cmcm (#63)

Basic Information

Formula
SbAs2
Alex-ID
agm005432845
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
140.54
ų
Cell a
6.0219
Å
Cell b
6.0219
Å
Cell c
5.0668
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbAs2
Sb
2.00 · 33.3%
As
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2948
eV/atom
Formation energy
0.2862
eV/atom
Corrected total energy
-25.1256
eV
Raw total energy
-25.1256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0368
eV
DOS at Fermi level
3.6812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2061_spg63

Decomposition

SbAs As

Computed at

2023-03-18 05:35:36.597770

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: agm005432845).

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 agm005432845
data_agm005432845
_cell_length_a     6.02193
_cell_length_b     6.02193
_cell_length_c     5.06680
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.10160
_cell_volume       140.54375
_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 0.32688 0.32688 0.75000 1.00000
  Sb2 Sb 0.67312 0.67312 0.25000 1.00000
  As1 As 0.97097 0.55862 0.75000 1.00000
  As2 As 0.02903 0.44138 0.25000 1.00000
  As3 As 0.55862 0.97097 0.75000 1.00000
  As4 As 0.44138 0.02903 0.25000 1.00000
Get direct link