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Co(NiAs3)2

Alexandria ALEX

Alex-ID: agm005649545 · Space group: P-31m (#162)

Basic Information

Formula
Co(NiAs3)2
Alex-ID
agm005649545
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
148.46
ų
Cell a
4.6235
Å
Cell b
6.0890
Å
Cell c
6.0890
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(NiAs3)2
Co
1.00 · 11.1%
Ni
2.00 · 22.2%
As
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1020
eV/atom
Formation energy
-0.1847
eV/atom
Corrected total energy
-48.2513
eV
Raw total energy
-48.2513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_411_spg162

Decomposition

NiAs2 CoAs3 Ni11As8

Computed at

2023-07-06 21:46:34.534791

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: agm005649545).

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 agm005649545
data_agm005649545
_cell_length_a     4.62347
_cell_length_b     6.08897
_cell_length_c     6.08897
_cell_angle_alpha  119.99753
_cell_angle_beta   90.00022
_cell_angle_gamma  90.00023
_cell_volume       148.45590
_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
  Ni1 Ni 0.50000 0.66667 0.33333 1.00000
  Ni2 Ni 0.50000 0.33333 0.66667 1.00000
  As1 As 0.78114 0.64560 0.64560 1.00000
  As2 As 0.21885 0.64558 0.99999 1.00000
  As3 As 0.21885 0.99999 0.64558 1.00000
  As4 As 0.78115 0.35442 0.00001 1.00000
  As5 As 0.21886 0.35440 0.35440 1.00000
  As6 As 0.78115 0.00001 0.35442 1.00000
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