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Cr8PH4

Alexandria ALEX

Alex-ID: agm097654293 · Space group: P1 (#1)

Basic Information

Formula
Cr8PH4
Alex-ID
agm097654293
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
115.27
ų
Cell a
2.6888
Å
Cell b
6.7164
Å
Cell c
8.0384
Å
α angle
53.43
°
β angle
81.49
°
γ angle
86.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr8PH4
Cr
8.00 · 61.5%
P
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2072
eV/atom
Formation energy
0.0333
eV/atom
Corrected total energy
-94.9231
eV
Raw total energy
-94.9231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_169_spg12

Decomposition

Cr3P Cr CrH

Computed at

2025-04-29 17:10:52

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: agm097654293).

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 agm097654293
data_agm097654293
_cell_length_a     2.68877
_cell_length_b     6.71637
_cell_length_c     8.03838
_cell_angle_alpha  53.42944
_cell_angle_beta   81.49106
_cell_angle_gamma  86.03264
_cell_volume       115.26779
_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
  Cr1 Cr 0.53035 0.43942 0.96527 1.00000
  Cr2 Cr 0.62151 0.65853 0.36214 1.00000
  Cr3 Cr 0.25364 0.67489 0.63378 1.00000
  Cr4 Cr 0.69089 0.96382 0.66720 1.00000
  Cr5 Cr 0.92416 0.04239 0.29339 1.00000
  Cr6 Cr 0.34207 0.33552 0.34615 1.00000
  Cr7 Cr 0.08215 0.27485 0.75079 1.00000
  Cr8 Cr 0.06512 0.73259 0.03448 1.00000
  P1 P 0.51138 0.03086 0.04614 1.00000
  H1 H 0.13634 0.99519 0.77901 1.00000
  H2 H 0.95610 0.39036 0.15155 1.00000
  H3 H 0.10443 0.45234 0.48372 1.00000
  H4 H 0.28184 0.00924 0.48636 1.00000
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