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SbAs2

Alexandria ALEX

Alex-ID: agm005443399 · Space group: Pnnm (#58)

Basic Information

Formula
SbAs2
Alex-ID
agm005443399
Elements
2
Sites
6
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
163.27
ų
Cell a
4.3618
Å
Cell b
5.4491
Å
Cell c
6.8695
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.1222
eV/atom
Formation energy
0.1136
eV/atom
Corrected total energy
-26.1610
eV
Raw total energy
-26.1610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_23_spg58

Decomposition

SbAs As

Computed at

2023-03-18 05:28:29.454019

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: agm005443399).

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 agm005443399
data_agm005443399
_cell_length_a     4.36184
_cell_length_b     5.44906
_cell_length_c     6.86945
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.27289
_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 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.17725 0.60460 1.00000
  As2 As 0.00000 0.82275 0.39540 1.00000
  As3 As 0.50000 0.67725 0.89540 1.00000
  As4 As 0.50000 0.32275 0.10460 1.00000
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