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Co2As

Alexandria ALEX

Alex-ID: agm005431483 · Space group: I4_1/amd (#141)

Basic Information

Formula
Co2As
Alex-ID
agm005431483
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
77.12
ų
Cell a
9.4363
Å
Cell b
9.4363
Å
Cell c
9.4363
Å
α angle
162.36
°
β angle
162.36
°
γ angle
25.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2As
Co
4.00 · 66.7%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4560
eV/atom
Formation energy
0.2609
eV/atom
Corrected total energy
-36.2286
eV
Raw total energy
-36.2286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2293
Total magnetisation
3.0893
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

CoAs Co

Computed at

2023-03-20 14:18:40.224135

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: agm005431483).

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 agm005431483
data_agm005431483
_cell_length_a     9.43630
_cell_length_b     9.43630
_cell_length_c     9.43630
_cell_angle_alpha  162.36161
_cell_angle_beta   162.36161
_cell_angle_gamma  25.04498
_cell_volume       77.12382
_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 0.57104 0.57104 0.00000 1.00000
  Co2 Co 0.17896 0.67896 0.50000 1.00000
  Co3 Co 0.42896 0.42896 0.00000 1.00000
  Co4 Co 0.32104 0.82104 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
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