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ZnCu3NiSe4

Alexandria ALEX

Alex-ID: agm005503385 · Space group: P-43m (#215)

Alexandria Database API

Basic Information

Formula
ZnCu3NiSe4
Alex-ID
agm005503385
Elements
4
Sites
9
Space group
P-43m (#215)
Crystal system
cubic
Volume
179.75
ų
Cell a
5.6436
Å
Cell b
5.6436
Å
Cell c
5.6436
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu3NiSe4
Zn
1.00 · 11.1%
Cu
3.00 · 33.3%
Ni
1.00 · 11.1%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1109
eV/atom
Formation energy
-0.1706
eV/atom
Corrected total energy
-35.0397
eV
Raw total energy
-35.0397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8281
Total magnetisation
0.0169
μB

Additional Information

Prototype ID

ABC3D4_14_spg215

Decomposition

Cu3Se2 Ni3Se4 ZnSe Cu

Computed at

2023-03-19 14:03:14.534654

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: agm005503385).

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 agm005503385
data_agm005503385
_cell_length_a     5.64360
_cell_length_b     5.64360
_cell_length_c     5.64360
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.74989
_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
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.24576 0.24576 0.24576 1.00000
  Se2 Se 0.75424 0.75424 0.24576 1.00000
  Se3 Se 0.24576 0.75424 0.75424 1.00000
  Se4 Se 0.75424 0.24576 0.75424 1.00000
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