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ZnCr8Cu(NiSe8)2

Alexandria ALEX

Alex-ID: agm010444875 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
ZnCr8Cu(NiSe8)2
Alex-ID
agm010444875
Elements
5
Sites
28
Space group
R3m (#160)
Crystal system
trigonal
Volume
562.56
ų
Cell a
12.7379
Å
Cell b
12.7379
Å
Cell c
12.7379
Å
α angle
33.56
°
β angle
33.56
°
γ angle
33.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCr8Cu(NiSe8)2
Zn
1.00 · 3.6%
Cr
8.00 · 28.6%
Cu
1.00 · 3.6%
Ni
2.00 · 7.1%
Se
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.4887
eV/atom
Corrected total energy
-163.5255
eV
Raw total energy
-163.5255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
15.4413
Total magnetisation
19.5566
μB

Additional Information

Prototype ID

ABC2D8E16_2_spg160

Decomposition

Cr5Se8 CrNi3Se4 Zn(CrSe2)2 Cr2CuSe4

Computed at

2024-08-26 12:10:11.252030

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: agm010444875).

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 agm010444875
data_agm010444875
_cell_length_a     12.73795
_cell_length_b     12.73795
_cell_length_c     12.73795
_cell_angle_alpha  33.55901
_cell_angle_beta   33.55901
_cell_angle_gamma  33.55901
_cell_volume       562.56361
_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 0.56258 0.56258 0.56258 1.00000
  Cr1 Cr 0.74957 0.74957 0.74957 1.00000
  Cr2 Cr 0.25163 0.25163 0.25163 1.00000
  Cr3 Cr 0.99689 0.99689 0.50352 1.00000
  Cr4 Cr 0.49892 0.49892 0.00364 1.00000
  Cr5 Cr 0.00364 0.49892 0.49892 1.00000
  Cr6 Cr 0.50352 0.99689 0.99689 1.00000
  Cr7 Cr 0.49892 0.00364 0.49892 1.00000
  Cr8 Cr 0.99689 0.50352 0.99689 1.00000
  Cu1 Cu 0.06249 0.06249 0.06249 1.00000
  Ni1 Ni 0.43770 0.43770 0.43770 1.00000
  Ni2 Ni 0.93745 0.93745 0.93745 1.00000
  Se1 Se 0.12882 0.12882 0.12882 1.00000
  Se2 Se 0.63051 0.63051 0.63051 1.00000
  Se3 Se 0.86342 0.86342 0.39431 1.00000
  Se4 Se 0.35912 0.35912 0.90130 1.00000
  Se5 Se 0.39431 0.86342 0.86342 1.00000
  Se6 Se 0.90130 0.35912 0.35912 1.00000
  Se7 Se 0.86342 0.39431 0.86342 1.00000
  Se8 Se 0.35912 0.90130 0.35912 1.00000
  Se9 Se 0.37255 0.37255 0.37255 1.00000
  Se10 Se 0.87214 0.87214 0.87214 1.00000
  Se11 Se 0.63283 0.63283 0.11050 1.00000
  Se12 Se 0.13322 0.13322 0.61245 1.00000
  Se13 Se 0.11050 0.63283 0.63283 1.00000
  Se14 Se 0.61245 0.13322 0.13322 1.00000
  Se15 Se 0.63283 0.11050 0.63283 1.00000
  Se16 Se 0.13322 0.61245 0.13322 1.00000
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