Navigation

HEAS Data Platform · Materials Science Database

Cs4PH

Alexandria ALEX

Alex-ID: agm007355274 · Space group: I4_1/amd (#141)

Basic Information

Formula
Cs4PH
Alex-ID
agm007355274
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
676.78
ų
Cell a
9.5847
Å
Cell b
9.5847
Å
Cell c
9.5847
Å
α angle
108.20
°
β angle
108.20
°
γ angle
112.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4PH
Cs
8.00 · 66.7%
P
2.00 · 16.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
-0.1312
eV/atom
Corrected total energy
-25.7245
eV
Raw total energy
-25.7245
eV

Electronic Structure

Indirect band gap
0.0151
eV
Direct band gap
0.0151
eV
DOS at Fermi level
5.5157
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC4_1025_spg141

Decomposition

Cs5P4 Cs CsH

Computed at

2025-01-14 17:52:18

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: agm007355274).

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 agm007355274
data_agm007355274
_cell_length_a     9.58469
_cell_length_b     9.58469
_cell_length_c     9.58469
_cell_angle_alpha  108.19822
_cell_angle_beta   108.19822
_cell_angle_gamma  112.04837
_cell_volume       676.78337
_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 0.88740 0.70873 0.17867 1.00000
  Cs2 Cs 0.53005 0.70873 0.82133 1.00000
  Cs3 Cs 0.95873 0.28005 0.32133 1.00000
  Cs4 Cs 0.95873 0.63740 0.67867 1.00000
  Cs5 Cs 0.36260 0.04127 0.32133 1.00000
  Cs6 Cs 0.29127 0.46995 0.17867 1.00000
  Cs7 Cs 0.71995 0.04127 0.67867 1.00000
  Cs8 Cs 0.29127 0.11260 0.82133 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.25000 0.75000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.75000 0.25000 0.50000 1.00000
Get direct link