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Co5As

Alexandria ALEX

Alex-ID: agm005436032 · Space group: Cm (#8)

Basic Information

Formula
Co5As
Alex-ID
agm005436032
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
69.20
ų
Cell a
4.7551
Å
Cell b
4.7551
Å
Cell c
5.9029
Å
α angle
75.23
°
β angle
75.23
°
γ angle
32.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co5As
Co
5.00 · 83.3%
As
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1686
eV/atom
Formation energy
0.0711
eV/atom
Corrected total energy
-39.8421
eV
Raw total energy
-39.8421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
6.4341
Total magnetisation
7.3777
μB

Additional Information

Prototype ID

AB5_238_spg8

Decomposition

CoAs Co

Computed at

2023-03-20 14:39:28.607621

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: agm005436032).

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 agm005436032
data_agm005436032
_cell_length_a     4.75511
_cell_length_b     4.75511
_cell_length_c     5.90292
_cell_angle_alpha  75.22545
_cell_angle_beta   75.22545
_cell_angle_gamma  32.53186
_cell_volume       69.19768
_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 0.66706 0.66706 0.65949 1.00000
  Co2 Co 0.32774 0.32774 0.34265 1.00000
  Co3 Co 0.38259 0.38259 0.71665 1.00000
  Co4 Co 0.05177 0.05177 0.39204 1.00000
  Co5 Co 0.72886 0.72886 0.06279 1.00000
  As1 As 0.00865 0.00865 0.99305 1.00000
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