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Cr7P3

Alexandria ALEX

Alex-ID: agm007809834 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Cr7P3
Alex-ID
agm007809834
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
234.45
ų
Cell a
7.2847
Å
Cell b
7.2847
Å
Cell c
5.1015
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr7P3
Cr
14.00 · 70.0%
P
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-0.3373
eV/atom
Corrected total energy
-173.9325
eV
Raw total energy
-173.9325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_3_spg186

Decomposition

Cr5P4 Cr3P

Computed at

2024-04-10 12:19:19.569238

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: agm007809834).

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 agm007809834
data_agm007809834
_cell_length_a     7.28473
_cell_length_b     7.28473
_cell_length_c     5.10151
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       234.45334
_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 0.33333 0.66667 0.32847 1.00000
  Cr2 Cr 0.66667 0.33333 0.82847 1.00000
  Cr3 Cr 0.12518 0.87482 0.25768 1.00000
  Cr4 Cr 0.74964 0.87482 0.25768 1.00000
  Cr5 Cr 0.12518 0.25036 0.25768 1.00000
  Cr6 Cr 0.87482 0.12518 0.75768 1.00000
  Cr7 Cr 0.25036 0.12518 0.75768 1.00000
  Cr8 Cr 0.87482 0.74964 0.75768 1.00000
  Cr9 Cr 0.53654 0.46346 0.48764 1.00000
  Cr10 Cr 0.92693 0.46346 0.48764 1.00000
  Cr11 Cr 0.53654 0.07307 0.48764 1.00000
  Cr12 Cr 0.46346 0.53654 0.98764 1.00000
  Cr13 Cr 0.07307 0.53654 0.98764 1.00000
  Cr14 Cr 0.46346 0.92693 0.98764 1.00000
  P1 P 0.80014 0.19986 0.17145 1.00000
  P2 P 0.39972 0.19986 0.17145 1.00000
  P3 P 0.80014 0.60028 0.17145 1.00000
  P4 P 0.19986 0.80014 0.67145 1.00000
  P5 P 0.60028 0.80014 0.67145 1.00000
  P6 P 0.19986 0.39972 0.67145 1.00000
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