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Cs5Pm2O5

Alexandria ALEX

Alex-ID: agm005661964 · Space group: C2/m (#12)

Basic Information

Formula
Cs5Pm2O5
Alex-ID
agm005661964
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
477.53
ų
Cell a
4.1180
Å
Cell b
10.8259
Å
Cell c
16.2043
Å
α angle
42.34
°
β angle
82.70
°
γ angle
79.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Pm2O5
Cs
5.00 · 41.7%
Pm
2.00 · 16.7%
O
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0996
eV/atom
Formation energy
-2.1440
eV/atom
Corrected total energy
-64.3027
eV
Raw total energy
-60.7912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4229
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_183_spg12

Decomposition

CsPmO2 Cs3O

Computed at

2023-06-19 07:52:14.414122

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: agm005661964).

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 agm005661964
data_agm005661964
_cell_length_a     4.11799
_cell_length_b     10.82592
_cell_length_c     16.20425
_cell_angle_alpha  42.33528
_cell_angle_beta   82.70011
_cell_angle_gamma  79.03631
_cell_volume       477.53490
_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 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.38547 0.25191 0.97714 1.00000
  Cs3 Cs 0.33401 0.00957 0.32242 1.00000
  Cs4 Cs 0.66599 0.99043 0.67758 1.00000
  Cs5 Cs 0.61453 0.74809 0.02286 1.00000
  Pm1 Pm 0.99083 0.22542 0.79292 1.00000
  Pm2 Pm 0.00917 0.77458 0.20708 1.00000
  O1 O 0.91974 0.87503 0.28548 1.00000
  O2 O 0.44771 0.35491 0.74967 1.00000
  O3 O 0.55229 0.64509 0.25033 1.00000
  O4 O 0.08026 0.12497 0.71452 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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