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Cs2P

Alexandria ALEX

Alex-ID: agm070478487 · Space group: C2/m (#12)

Basic Information

Formula
Cs2P
Alex-ID
agm070478487
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.82
ų
Cell a
4.7701
Å
Cell b
7.2156
Å
Cell c
10.9708
Å
α angle
84.88
°
β angle
89.41
°
γ angle
109.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2P
Cs
4.00 · 66.7%
P
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-0.2231
eV/atom
Corrected total energy
-15.5840
eV
Raw total energy
-15.5840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0485
eV
DOS at Fermi level
4.8587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_67_spg12

Decomposition

Cs5P4 Cs

Computed at

2025-01-15 13:33:53

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: agm070478487).

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 agm070478487
data_agm070478487
_cell_length_a     4.77007
_cell_length_b     7.21565
_cell_length_c     10.97080
_cell_angle_alpha  84.87929
_cell_angle_beta   89.41416
_cell_angle_gamma  109.21908
_cell_volume       354.82269
_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 0.87695 0.26841 0.31875 1.00000
  Cs2 Cs 0.12305 0.73159 0.68125 1.00000
  Cs3 Cs 0.14178 0.78920 0.10865 1.00000
  Cs4 Cs 0.85822 0.21080 0.89135 1.00000
  P1 P 0.45050 0.40490 0.08445 1.00000
  P2 P 0.54950 0.59510 0.91555 1.00000
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