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Co4As3

Alexandria ALEX

Alex-ID: agm005487950 · Space group: I4/mmm (#139)

Basic Information

Formula
Co4As3
Alex-ID
agm005487950
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
98.55
ų
Cell a
11.7556
Å
Cell b
11.7556
Å
Cell c
11.7556
Å
α angle
165.74
°
β angle
165.74
°
γ angle
20.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4As3
Co
4.00 · 57.1%
As
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3076
eV/atom
Formation energy
0.0568
eV/atom
Corrected total energy
-42.0460
eV
Raw total energy
-42.0460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
7.0305
Total magnetisation
4.1237
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

CoAs Co

Computed at

2023-03-18 00:02:31.652617

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: agm005487950).

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 agm005487950
data_agm005487950
_cell_length_a     11.75559
_cell_length_b     11.75559
_cell_length_c     11.75559
_cell_angle_alpha  165.74041
_cell_angle_beta   165.74041
_cell_angle_gamma  20.21885
_cell_volume       98.55172
_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 0.87409 0.87409 0.00000 1.00000
  Co2 Co 0.12591 0.12591 0.00000 1.00000
  Co3 Co 0.55812 0.55812 0.00000 1.00000
  Co4 Co 0.44188 0.44188 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.68202 0.68202 0.00000 1.00000
  As3 As 0.31798 0.31798 0.00000 1.00000
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