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CsPa2Cl2O5

Alexandria ALEX

Alex-ID: agm005131265 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
CsPa2Cl2O5
Alex-ID
agm005131265
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
371.18
ų
Cell a
3.3504
Å
Cell b
10.5255
Å
Cell c
10.5255
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPa2Cl2O5
Cs
2.00 · 10.0%
Pa
4.00 · 20.0%
Cl
4.00 · 20.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.3313
eV/atom
Formation energy
-3.0201
eV/atom
Corrected total energy
-154.7080
eV
Raw total energy
-147.6851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0463
eV
DOS at Fermi level
7.6059
Total magnetisation
1.9888
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

CsCl3 Pa2O5 CsCl

Computed at

2022-07-15 02:39:55.509363

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: agm005131265).

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 agm005131265
data_agm005131265
_cell_length_a     3.35045
_cell_length_b     10.52552
_cell_length_c     10.52552
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       371.18410
_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 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.13110 0.63110 1.00000
  Pa2 Pa 0.00000 0.86890 0.36890 1.00000
  Pa3 Pa 0.00000 0.63110 0.86890 1.00000
  Pa4 Pa 0.00000 0.36890 0.13110 1.00000
  Cl1 Cl 0.00000 0.66540 0.16540 1.00000
  Cl2 Cl 0.00000 0.33460 0.83460 1.00000
  Cl3 Cl 0.00000 0.16540 0.33460 1.00000
  Cl4 Cl 0.00000 0.83460 0.66540 1.00000
  O1 O 0.50000 0.25105 0.07844 1.00000
  O2 O 0.50000 0.74895 0.92156 1.00000
  O3 O 0.50000 0.07844 0.74895 1.00000
  O4 O 0.50000 0.75105 0.42156 1.00000
  O5 O 0.50000 0.92156 0.25105 1.00000
  O6 O 0.50000 0.24895 0.57844 1.00000
  O7 O 0.50000 0.57844 0.75105 1.00000
  O8 O 0.50000 0.42156 0.24895 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.50000 0.00000 0.50000 1.00000
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