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CoAsP

Alexandria ALEX

Alex-ID: agm005509030 · Space group: Pmma (#51)

Basic Information

Formula
CoAsP
Alex-ID
agm005509030
Elements
3
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
177.21
ų
Cell a
4.9804
Å
Cell b
5.2262
Å
Cell c
6.8082
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoAsP
P
4.00 · 33.3%
As
4.00 · 33.3%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4677
eV/atom
Formation energy
0.0303
eV/atom
Corrected total energy
-68.3688
eV
Raw total energy
-68.3688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
9.1711
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC_7380_spg26

Decomposition

CoP2 CoAs3 CoP

Computed at

2023-04-25 06:00:55

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: agm005509030).

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 agm005509030
data_agm005509030
_cell_length_a     4.98042
_cell_length_b     5.22616
_cell_length_c     6.80817
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99889
_cell_angle_gamma  90.00000
_cell_volume       177.20654
_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
  P1 P 0.35421 0.24988 0.58733 1.00000
  P2 P 0.64579 0.75013 0.08734 1.00000
  P3 P 0.64579 0.74987 0.58734 1.00000
  P4 P 0.35421 0.25012 0.08733 1.00000
  As1 As 0.24387 0.75014 0.33735 1.00000
  As2 As 0.75613 0.25013 0.83735 1.00000
  As3 As 0.75613 0.24987 0.33735 1.00000
  As4 As 0.24387 0.74986 0.83735 1.00000
  Co1 Co 0.00001 0.00014 0.08718 1.00000
  Co2 Co 0.99999 0.99986 0.58746 1.00000
  Co3 Co 0.99999 0.50014 0.08746 1.00000
  Co4 Co 0.00001 0.49986 0.58718 1.00000
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