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Co2As3

Alexandria ALEX

Alex-ID: agm005505505 · Space group: Fdd2 (#43)

Basic Information

Formula
Co2As3
Alex-ID
agm005505505
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
153.02
ų
Cell a
7.0077
Å
Cell b
6.0050
Å
Cell c
5.7065
Å
α angle
73.46
°
β angle
55.23
°
γ angle
51.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2As3
Co
4.00 · 40.0%
As
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2333
eV/atom
Formation energy
-0.0768
eV/atom
Corrected total energy
-57.1600
eV
Raw total energy
-57.1600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.6935
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

A2B3_10_spg43

Decomposition

CoAs CoAs2

Computed at

2023-03-20 05:07:37.577806

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: agm005505505).

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 agm005505505
data_agm005505505
_cell_length_a     7.00773
_cell_length_b     6.00504
_cell_length_c     5.70650
_cell_angle_alpha  73.45528
_cell_angle_beta   55.22909
_cell_angle_gamma  51.31563
_cell_volume       153.01578
_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 0.58661 0.15840 0.99247 1.00000
  Co2 Co 0.26251 0.99247 0.15840 1.00000
  Co3 Co 0.25753 0.98749 0.66339 1.00000
  Co4 Co 0.09160 0.66339 0.98749 1.00000
  As1 As 0.65722 0.71346 0.21817 1.00000
  As2 As 0.41115 0.21817 0.71346 1.00000
  As3 As 0.03183 0.83885 0.59278 1.00000
  As4 As 0.53654 0.59278 0.83885 1.00000
  As5 As 0.08251 0.41749 0.41749 1.00000
  As6 As 0.83251 0.16749 0.16749 1.00000
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