Navigation

HEAS Data Platform · Materials Science Database

Ca2Co4AsP3

Alexandria ALEX

Alex-ID: agm034121736 · Space group: Amm2 (#38)

Basic Information

Formula
Ca2Co4AsP3
Alex-ID
agm034121736
Elements
4
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
148.56
ų
Cell a
5.6096
Å
Cell b
5.6096
Å
Cell c
5.5178
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Co4AsP3
Ca
2.00 · 20.0%
Co
4.00 · 40.0%
As
1.00 · 10.0%
P
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-0.7827
eV/atom
Corrected total energy
-61.2054
eV
Raw total energy
-61.2054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
5.3651
Total magnetisation
2.5192
μB

Additional Information

Prototype ID

AB2C3D4_36_spg38

Decomposition

Co2P Ca(CoP)2 CaAs

Computed at

2024-10-01 22:42:07.593217

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: agm034121736).

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 agm034121736
data_agm034121736
_cell_length_a     5.60960
_cell_length_b     5.60960
_cell_length_c     5.51780
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.17613
_cell_volume       148.55616
_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
  Ca1 Ca 0.49681 0.50319 0.50000 1.00000
  Ca2 Ca 0.99806 0.00194 0.00000 1.00000
  Co1 Co 0.50638 0.00275 0.24297 1.00000
  Co2 Co 0.99725 0.49362 0.75703 1.00000
  Co3 Co 0.99725 0.49362 0.24297 1.00000
  Co4 Co 0.50638 0.00275 0.75703 1.00000
  As1 As 0.12557 0.87443 0.50000 1.00000
  P1 P 0.63337 0.36663 0.00000 1.00000
  P2 P 0.36628 0.63372 0.00000 1.00000
  P3 P 0.85857 0.14143 0.50000 1.00000
Get direct link