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CoAs8

Alexandria ALEX

Alex-ID: agm005504904 · Space group: I4/mmm (#139)

Basic Information

Formula
CoAs8
Alex-ID
agm005504904
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
190.77
ų
Cell a
7.7069
Å
Cell b
7.7069
Å
Cell c
7.7069
Å
α angle
92.75
°
β angle
92.75
°
γ angle
154.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoAs8
Co
1.00 · 11.1%
As
8.00 · 88.9%

Energy & Stability

Energy above hull
0.3586
eV/atom
Formation energy
0.2238
eV/atom
Corrected total energy
-42.3061
eV
Raw total energy
-42.3061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_3_spg139

Decomposition

CoAs3 As

Computed at

2023-03-19 12:45:18.719090

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: agm005504904).

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 agm005504904
data_agm005504904
_cell_length_a     7.70688
_cell_length_b     7.70688
_cell_length_c     7.70688
_cell_angle_alpha  92.74528
_cell_angle_beta   92.74528
_cell_angle_gamma  154.71686
_cell_volume       190.76537
_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 0.00000 0.00000 0.00000 1.00000
  As1 As 0.62036 0.37964 0.00000 1.00000
  As2 As 0.37964 0.62036 0.00000 1.00000
  As3 As 0.00000 0.64186 0.64186 1.00000
  As4 As 0.37964 0.37964 0.75928 1.00000
  As5 As 0.64186 0.00000 0.64186 1.00000
  As6 As 0.62036 0.62036 0.24072 1.00000
  As7 As 0.00000 0.35814 0.35814 1.00000
  As8 As 0.35814 0.00000 0.35814 1.00000
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