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CuNiAs6

Alexandria ALEX

Alex-ID: agm005802039 · Space group: C2/m (#12)

Basic Information

Formula
CuNiAs6
Alex-ID
agm005802039
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.34
ų
Cell a
7.4130
Å
Cell b
7.4130
Å
Cell c
7.3619
Å
α angle
109.37
°
β angle
109.35
°
γ angle
109.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuNiAs6
Cu
2.00 · 12.5%
Ni
2.00 · 12.5%
As
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.0631
eV/atom
Corrected total energy
-76.6921
eV
Raw total energy
-76.6921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
7.4667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

Cu NiAs2 As

Computed at

2023-07-25 00:29:14.983736

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: agm005802039).

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 agm005802039
data_agm005802039
_cell_length_a     7.41298
_cell_length_b     7.41298
_cell_length_c     7.36191
_cell_angle_alpha  109.37110
_cell_angle_beta   109.35010
_cell_angle_gamma  109.97093
_cell_volume       310.34192
_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
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  As1 As 0.14931 0.65282 0.80213 1.00000
  As2 As 0.85069 0.34718 0.19787 1.00000
  As3 As 0.85334 0.64407 0.49741 1.00000
  As4 As 0.14666 0.35593 0.50259 1.00000
  As5 As 0.79710 0.15499 0.65476 1.00000
  As6 As 0.20290 0.84501 0.34524 1.00000
  As7 As 0.49976 0.85766 0.65476 1.00000
  As8 As 0.50024 0.14234 0.34524 1.00000
  As9 As 0.64249 0.79691 0.14165 1.00000
  As10 As 0.35751 0.20309 0.85835 1.00000
  As11 As 0.65526 0.50085 0.85835 1.00000
  As12 As 0.34474 0.49915 0.14165 1.00000
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