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Cs5P

Alexandria ALEX

Alex-ID: agm008198280 · Space group: C2/m (#12)

Basic Information

Formula
Cs5P
Alex-ID
agm008198280
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
494.92
ų
Cell a
10.5086
Å
Cell b
10.5086
Å
Cell c
14.1628
Å
α angle
48.25
°
β angle
131.75
°
γ angle
154.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5P
Cs
5.00 · 83.3%
P
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
-0.0567
eV/atom
Corrected total energy
-10.0321
eV
Raw total energy
-10.0321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0351
eV
DOS at Fermi level
3.7530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_38_spg12

Decomposition

Cs5P4 Cs

Computed at

2025-01-15 13:52:22

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: agm008198280).

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 agm008198280
data_agm008198280
_cell_length_a     10.50862
_cell_length_b     10.50862
_cell_length_c     14.16276
_cell_angle_alpha  48.25177
_cell_angle_beta   131.74823
_cell_angle_gamma  154.32940
_cell_volume       494.92456
_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 0.36348 0.63652 0.73599 1.00000
  Cs2 Cs 0.63652 0.36348 0.26401 1.00000
  Cs3 Cs 0.62194 0.37806 0.97732 1.00000
  Cs4 Cs 0.00000 0.00000 0.50000 1.00000
  Cs5 Cs 0.37806 0.62194 0.02268 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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