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Cu4NiGe2S7

Alexandria ALEX

Alex-ID: agm005249629 · Space group: C2 (#5)

Basic Information

Formula
Cu4NiGe2S7
Alex-ID
agm005249629
Elements
4
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
257.78
ų
Cell a
6.4561
Å
Cell b
6.4561
Å
Cell c
8.3303
Å
α angle
82.24
°
β angle
82.24
°
γ angle
48.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4NiGe2S7
Cu
4.00 · 28.6%
Ni
1.00 · 7.1%
Ge
2.00 · 14.3%
S
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-0.6340
eV/atom
Corrected total energy
-69.4262
eV
Raw total energy
-64.7820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.9389
Total magnetisation
1.2527
μB

Additional Information

Prototype ID

AB2C4D7_13_spg5

Decomposition

Cu5Ge2S7 NiGeS GeS2 NiS

Computed at

2023-05-06 21:11:07.212446

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: agm005249629).

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 agm005249629
data_agm005249629
_cell_length_a     6.45607
_cell_length_b     6.45607
_cell_length_c     8.33030
_cell_angle_alpha  82.24335
_cell_angle_beta   82.24335
_cell_angle_gamma  48.65232
_cell_volume       257.78372
_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 0.84094 0.87495 0.42850 1.00000
  Cu2 Cu 0.12505 0.15906 0.57150 1.00000
  Cu3 Cu 0.28329 0.29449 0.14094 1.00000
  Cu4 Cu 0.70551 0.71671 0.85906 1.00000
  Ni1 Ni 0.00144 0.99856 0.00000 1.00000
  Ge1 Ge 0.58036 0.56790 0.27832 1.00000
  Ge2 Ge 0.43210 0.41964 0.72168 1.00000
  S1 S 0.24567 0.75433 0.50000 1.00000
  S2 S 0.68302 0.17809 0.20655 1.00000
  S3 S 0.82191 0.31698 0.79345 1.00000
  S4 S 0.95790 0.47659 0.35583 1.00000
  S5 S 0.52341 0.04210 0.64417 1.00000
  S6 S 0.37876 0.90437 0.07220 1.00000
  S7 S 0.09563 0.62124 0.92780 1.00000
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