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Cs2Sr(PO3)4

Alexandria ALEX

Alex-ID: agm020068490 · Space group: I-4 (#82)

Basic Information

Formula
Cs2Sr(PO3)4
Alex-ID
agm020068490
Elements
4
Sites
19
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
338.96
ų
Cell a
7.7613
Å
Cell b
7.7613
Å
Cell c
7.7613
Å
α angle
118.22
°
β angle
118.22
°
γ angle
93.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sr(PO3)4
Cs
2.00 · 10.5%
Sr
1.00 · 5.3%
P
4.00 · 21.1%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-2.8344
eV/atom
Corrected total energy
-138.3933
eV
Raw total energy
-129.9658
eV

Electronic Structure

Indirect band gap
5.5243
eV
Direct band gap
5.5441
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D12_12_spg5

Decomposition

CsSr(PO3)3 CsPO3

Computed at

2025-01-02 21:11:05

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: agm020068490).

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 agm020068490
data_agm020068490
_cell_length_a     7.76129
_cell_length_b     7.76129
_cell_length_c     7.76129
_cell_angle_alpha  118.21576
_cell_angle_beta   118.21576
_cell_angle_gamma  93.11922
_cell_volume       338.95994
_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 0.07363 0.57363 0.50000 1.00000
  Cs2 Cs 0.42637 0.92637 0.50000 1.00000
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  P1 P 0.93470 0.07073 0.46443 1.00000
  P2 P 0.60631 0.47027 0.53557 1.00000
  P3 P 0.92927 0.39369 0.86397 1.00000
  P4 P 0.52973 0.06530 0.13603 1.00000
  O1 O 0.86886 0.15208 0.65320 1.00000
  O2 O 0.49888 0.21566 0.34680 1.00000
  O3 O 0.84792 0.50112 0.71678 1.00000
  O4 O 0.78434 0.13114 0.28322 1.00000
  O5 O 0.87003 0.83796 0.33754 1.00000
  O6 O 0.50042 0.53249 0.66246 1.00000
  O7 O 0.16204 0.49958 0.03206 1.00000
  O8 O 0.46751 0.12997 0.96794 1.00000
  O9 O 0.15448 0.20523 0.58338 1.00000
  O10 O 0.62185 0.57110 0.41662 1.00000
  O11 O 0.79477 0.37815 0.94925 1.00000
  O12 O 0.42890 0.84552 0.05075 1.00000
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