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CsPrSeCl2O3

Alexandria ALEX

Alex-ID: agm010875014 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CsPrSeCl2O3
Alex-ID
agm010875014
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
456.31
ų
Cell a
6.8708
Å
Cell b
7.3850
Å
Cell c
9.4111
Å
α angle
98.47
°
β angle
104.93
°
γ angle
88.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPrSeCl2O3
Cs
2.00 · 12.5%
Pr
2.00 · 12.5%
Se
2.00 · 12.5%
Cl
4.00 · 25.0%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4013
eV/atom
Corrected total energy
-91.4392
eV
Raw total energy
-87.2255
eV

Electronic Structure

Indirect band gap
4.4672
eV
Direct band gap
4.4807
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2E3_12_spg2

Decomposition

Cs3PrCl6 Pr11Se16ClO48 CsCl

Computed at

2025-01-06 15:07:53

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: agm010875014).

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 agm010875014
data_agm010875014
_cell_length_a     6.87084
_cell_length_b     7.38499
_cell_length_c     9.41107
_cell_angle_alpha  98.47223
_cell_angle_beta   104.93254
_cell_angle_gamma  88.71982
_cell_volume       456.30593
_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 0.73328 0.72498 0.60021 1.00000
  Cs2 Cs 0.26672 0.27502 0.39979 1.00000
  Pr1 Pr 0.64653 0.25253 0.02161 1.00000
  Pr2 Pr 0.35347 0.74747 0.97839 1.00000
  Se1 Se 0.86288 0.75762 0.08115 1.00000
  Se2 Se 0.13712 0.24238 0.91885 1.00000
  Cl1 Cl 0.74159 0.32510 0.32917 1.00000
  Cl2 Cl 0.25841 0.67490 0.67083 1.00000
  Cl3 Cl 0.36232 0.80833 0.27886 1.00000
  Cl4 Cl 0.63768 0.19167 0.72114 1.00000
  O1 O 0.68351 0.58021 0.01832 1.00000
  O2 O 0.31649 0.41979 0.98168 1.00000
  O3 O 0.68600 0.92637 0.03283 1.00000
  O4 O 0.31400 0.07363 0.96717 1.00000
  O5 O 0.01026 0.25956 0.05327 1.00000
  O6 O 0.98974 0.74044 0.94673 1.00000
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