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KCo2AsP

Alexandria ALEX

Alex-ID: agm005010550 · Space group: P2_1/m (#11)

Basic Information

Formula
KCo2AsP
Alex-ID
agm005010550
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
200.43
ų
Cell a
3.7292
Å
Cell b
7.4415
Å
Cell c
7.4552
Å
α angle
104.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCo2AsP
K
2.00 · 20.0%
Co
4.00 · 40.0%
As
2.00 · 20.0%
P
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.4584
eV/atom
Corrected total energy
-55.4021
eV
Raw total energy
-55.4021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
4.2264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1963_spg11

Decomposition

Co2P KAs

Computed at

2022-07-05 01:06:57.542247

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: agm005010550).

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 agm005010550
data_agm005010550
_cell_length_a     3.72923
_cell_length_b     7.44147
_cell_length_c     7.45516
_cell_angle_alpha  104.35119
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.43186
_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
  K1 K 0.25000 0.05435 0.74853 1.00000
  K2 K 0.75000 0.94565 0.25147 1.00000
  Co1 Co 0.75000 0.50254 0.37872 1.00000
  Co2 Co 0.25000 0.49746 0.62128 1.00000
  Co3 Co 0.75000 0.49706 0.87129 1.00000
  Co4 Co 0.25000 0.50294 0.12871 1.00000
  As1 As 0.25000 0.68774 0.91986 1.00000
  As2 As 0.75000 0.31226 0.08014 1.00000
  P1 P 0.25000 0.66465 0.41670 1.00000
  P2 P 0.75000 0.33535 0.58330 1.00000
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