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Cu(NiAs2)2

Alexandria ALEX

Alex-ID: agm096661925 · Space group: P2/m (#10)

Basic Information

Formula
Cu(NiAs2)2
Alex-ID
agm096661925
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
117.96
ų
Cell a
4.9553
Å
Cell b
3.7458
Å
Cell c
6.3552
Å
α angle
90.00
°
β angle
89.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(NiAs2)2
Cu
1.00 · 14.3%
Ni
2.00 · 28.6%
As
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
-0.1175
eV/atom
Corrected total energy
-35.1483
eV
Raw total energy
-35.1483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Cu NiAs2

Computed at

2025-04-11 09:35:00

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: agm096661925).

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 agm096661925
data_agm096661925
_cell_length_a     4.95530
_cell_length_b     3.74578
_cell_length_c     6.35519
_cell_angle_alpha  90.00000
_cell_angle_beta   89.74534
_cell_angle_gamma  90.00000
_cell_volume       117.96043
_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 0.50001 0.50000 0.00004 1.00000
  Ni1 Ni 1.00000 0.50000 0.99998 1.00000
  Ni2 Ni 0.99998 0.00000 0.50000 1.00000
  As1 As 0.78975 0.00000 0.83111 1.00000
  As2 As 0.77138 0.50000 0.34455 1.00000
  As3 As 0.22861 0.50000 0.65544 1.00000
  As4 As 0.21028 0.00000 0.16888 1.00000
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