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CsPO3

Alexandria ALEX

Alex-ID: agm075848367 · Space group: Pbcm (#57)

Basic Information

Formula
CsPO3
Alex-ID
agm075848367
Elements
3
Sites
20
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
391.78
ų
Cell a
5.2231
Å
Cell b
6.7752
Å
Cell c
11.0710
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPO3
Cs
4.00 · 20.0%
P
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
-2.6110
eV/atom
Corrected total energy
-136.7830
eV
Raw total energy
-128.3555
eV

Electronic Structure

Indirect band gap
4.4484
eV
Direct band gap
4.4567
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_657_spg14

Decomposition

CsPO3

Computed at

2025-01-09 20:50:42

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: agm075848367).

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 agm075848367
data_agm075848367
_cell_length_a     5.22313
_cell_length_b     6.77517
_cell_length_c     11.07100
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       391.77634
_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 0.75000 0.71921 0.57345 1.00000
  Cs2 Cs 0.25000 0.28079 0.42655 1.00000
  Cs3 Cs 0.25000 0.71921 0.92655 1.00000
  Cs4 Cs 0.75000 0.28079 0.07345 1.00000
  P1 P 0.75000 0.23753 0.71177 1.00000
  P2 P 0.75000 0.76247 0.21177 1.00000
  P3 P 0.25000 0.76247 0.28823 1.00000
  P4 P 0.25000 0.23753 0.78823 1.00000
  O1 O 0.75000 0.74830 0.07633 1.00000
  O2 O 0.75000 0.41294 0.79441 1.00000
  O3 O 0.25000 0.25170 0.92367 1.00000
  O4 O 0.25000 0.58706 0.20559 1.00000
  O5 O 0.75000 0.58706 0.29441 1.00000
  O6 O 0.75000 0.25170 0.57633 1.00000
  O7 O 0.25000 0.41294 0.70559 1.00000
  O8 O 0.25000 0.74830 0.42367 1.00000
  O9 O 0.50000 0.09519 0.75000 1.00000
  O10 O 0.00000 0.90481 0.25000 1.00000
  O11 O 0.00000 0.09519 0.75000 1.00000
  O12 O 0.50000 0.90481 0.25000 1.00000
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