Navigation

HEAS Data Platform · Materials Science Database

Co2P3

Alexandria ALEX

Alex-ID: agm005506834 · Space group: Fdd2 (#43)

Basic Information

Formula
Co2P3
Alex-ID
agm005506834
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
127.33
ų
Cell a
9.0639
Å
Cell b
7.5148
Å
Cell c
5.5676
Å
α angle
86.36
°
β angle
55.83
°
γ angle
37.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2P3
Co
4.00 · 40.0%
P
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4223
eV/atom
Formation energy
-0.1223
eV/atom
Corrected total energy
-62.1778
eV
Raw total energy
-62.1778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
7.2485
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3_294_spg43

Decomposition

CoP2 CoP

Computed at

2023-03-20 12:26:34.012064

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: agm005506834).

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 agm005506834
data_agm005506834
_cell_length_a     9.06390
_cell_length_b     7.51478
_cell_length_c     5.56759
_cell_angle_alpha  86.35787
_cell_angle_beta   55.83402
_cell_angle_gamma  37.80811
_cell_volume       127.33296
_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 0.39397 0.52864 0.27323 1.00000
  Co2 Co 0.80416 0.27323 0.52864 1.00000
  Co3 Co 0.72136 0.85603 0.44584 1.00000
  Co4 Co 0.97677 0.44584 0.85603 1.00000
  P1 P 0.20369 0.50970 0.74858 1.00000
  P2 P 0.53803 0.74858 0.50970 1.00000
  P3 P 0.74030 0.04631 0.71197 1.00000
  P4 P 0.50142 0.71197 0.04631 1.00000
  P5 P 0.06016 0.93984 0.93984 1.00000
  P6 P 0.31016 0.18984 0.18984 1.00000
Get direct link