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Co4PH5

Alexandria ALEX

Alex-ID: agm007331089 · Space group: Pmmn (#59)

Basic Information

Formula
Co4PH5
Alex-ID
agm007331089
Elements
3
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
157.41
ų
Cell a
3.9107
Å
Cell b
4.9649
Å
Cell c
8.1074
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4PH5
Co
8.00 · 40.0%
P
2.00 · 10.0%
H
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1631
eV/atom
Formation energy
-0.0222
eV/atom
Corrected total energy
-100.6519
eV
Raw total energy
-100.6519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
12.0672
Total magnetisation
3.3690
μB

Additional Information

Prototype ID

AB4C5_7_spg59

Decomposition

Co2P H2 CoH

Computed at

2024-05-29 06:46:28.484218

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: agm007331089).

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 agm007331089
data_agm007331089
_cell_length_a     3.91072
_cell_length_b     4.96487
_cell_length_c     8.10738
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.41460
_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
  Co1 Co 0.46958 0.00000 0.26343 1.00000
  Co2 Co 0.73177 0.74921 0.50000 1.00000
  Co3 Co 0.73177 0.25079 0.50000 1.00000
  Co4 Co 0.46958 0.00000 0.73657 1.00000
  Co5 Co 0.53042 0.50000 0.76343 1.00000
  Co6 Co 0.26823 0.75079 0.00000 1.00000
  Co7 Co 0.26823 0.24921 0.00000 1.00000
  Co8 Co 0.53042 0.50000 0.23657 1.00000
  P1 P 0.20842 0.00000 0.50000 1.00000
  P2 P 0.79158 0.50000 0.00000 1.00000
  H1 H 0.77007 0.75473 0.29839 1.00000
  H2 H 0.77007 0.24527 0.29839 1.00000
  H3 H 0.99583 0.50000 0.50000 1.00000
  H4 H 0.77007 0.75473 0.70161 1.00000
  H5 H 0.77007 0.24527 0.70161 1.00000
  H6 H 0.22993 0.74527 0.79839 1.00000
  H7 H 0.22993 0.25473 0.79839 1.00000
  H8 H 0.00417 0.00000 0.00000 1.00000
  H9 H 0.22993 0.25473 0.20161 1.00000
  H10 H 0.22993 0.74527 0.20161 1.00000
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