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CsSb(AsO4)2

Alexandria ALEX

Alex-ID: agm066470905 · Space group: C2/m (#12)

Basic Information

Formula
CsSb(AsO4)2
Alex-ID
agm066470905
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.68
ų
Cell a
5.0910
Å
Cell b
5.0910
Å
Cell c
9.1842
Å
α angle
85.85
°
β angle
85.85
°
γ angle
65.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSb(AsO4)2
Cs
1.00 · 8.3%
Sb
1.00 · 8.3%
As
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.8487
eV/atom
Corrected total energy
-76.1278
eV
Raw total energy
-70.5095
eV

Electronic Structure

Indirect band gap
2.0592
eV
Direct band gap
2.2008
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_25_spg164

Decomposition

CsSb(AsO4)2

Computed at

2024-09-13 12:55:33.335765

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: agm066470905).

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 agm066470905
data_agm066470905
_cell_length_a     5.09103
_cell_length_b     5.09103
_cell_length_c     9.18415
_cell_angle_alpha  85.84566
_cell_angle_beta   85.84566
_cell_angle_gamma  65.42617
_cell_volume       215.67651
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  As1 As 0.36927 0.36927 0.81741 1.00000
  As2 As 0.63073 0.63073 0.18259 1.00000
  O1 O 0.25723 0.75949 0.15910 1.00000
  O2 O 0.76650 0.76650 0.02964 1.00000
  O3 O 0.75949 0.25723 0.15910 1.00000
  O4 O 0.74277 0.24051 0.84090 1.00000
  O5 O 0.23350 0.23350 0.97036 1.00000
  O6 O 0.24051 0.74277 0.84090 1.00000
  O7 O 0.68538 0.68538 0.35100 1.00000
  O8 O 0.31462 0.31462 0.64900 1.00000
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