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SbAsO3

Alexandria ALEX

Alex-ID: agm002170797 · Space group: P-1 (#2)

Basic Information

Formula
SbAsO3
Alex-ID
agm002170797
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
192.27
ų
Cell a
5.8161
Å
Cell b
6.9016
Å
Cell c
6.7048
Å
α angle
65.17
°
β angle
53.54
°
γ angle
66.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbAsO3
Sb
2.00 · 20.0%
As
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
-1.6012
eV/atom
Corrected total energy
-63.3046
eV
Raw total energy
-59.0909
eV

Electronic Structure

Indirect band gap
2.2298
eV
Direct band gap
2.6963
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_784_spg2

Decomposition

SbAsO3

Computed at

2018-06-08 05:31:51

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: agm002170797).

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 agm002170797
data_agm002170797
_cell_length_a     5.81606
_cell_length_b     6.90161
_cell_length_c     6.70480
_cell_angle_alpha  65.17041
_cell_angle_beta   53.54043
_cell_angle_gamma  66.47024
_cell_volume       192.27236
_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 0.33831 0.43537 0.35062 1.00000
  Sb2 Sb 0.66169 0.56463 0.64938 1.00000
  As1 As 0.23100 0.11292 0.15012 1.00000
  As2 As 0.76900 0.88708 0.84988 1.00000
  O1 O 0.46160 0.09200 0.81393 1.00000
  O2 O 0.64943 0.64345 0.92224 1.00000
  O3 O 0.02603 0.70385 0.37899 1.00000
  O4 O 0.97397 0.29615 0.62101 1.00000
  O5 O 0.35057 0.35655 0.07776 1.00000
  O6 O 0.53840 0.90800 0.18607 1.00000
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