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CrCu12Ge(AsS8)2

Alexandria ALEX

Alex-ID: agm011103045 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
CrCu12Ge(AsS8)2
Alex-ID
agm011103045
Elements
5
Sites
32
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
588.31
ų
Cell a
9.1428
Å
Cell b
9.1428
Å
Cell c
9.1428
Å
α angle
109.45
°
β angle
109.45
°
γ angle
109.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCu12Ge(AsS8)2
Cr
1.00 · 3.1%
Cu
12.00 · 37.5%
Ge
1.00 · 3.1%
As
2.00 · 6.3%
S
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.5792
eV/atom
Corrected total energy
-158.0342
eV
Raw total energy
-147.4188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0524
eV
DOS at Fermi level
13.2947
Total magnetisation
0.3337
μB

Additional Information

Prototype ID

ABC2D12E16_0_spg121

Decomposition

Cu3AsS4 Cu3GeS4 CrCu3S4

Computed at

2024-12-06 08:06:07

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: agm011103045).

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 agm011103045
data_agm011103045
_cell_length_a     9.14275
_cell_length_b     9.14275
_cell_length_c     9.14275
_cell_angle_alpha  109.45093
_cell_angle_beta   109.45093
_cell_angle_gamma  109.51181
_cell_volume       588.31318
_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
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.75211 0.75211 0.50008 1.00000
  Cu2 Cu 0.99915 0.75470 0.25310 1.00000
  Cu3 Cu 0.75470 0.99915 0.25310 1.00000
  Cu4 Cu 0.24789 0.74797 0.00000 1.00000
  Cu5 Cu 0.00085 0.25395 0.75555 1.00000
  Cu6 Cu 0.24530 0.49840 0.24445 1.00000
  Cu7 Cu 0.25203 0.25203 0.49992 1.00000
  Cu8 Cu 0.50160 0.74605 0.74690 1.00000
  Cu9 Cu 0.74605 0.50160 0.74690 1.00000
  Cu10 Cu 0.74797 0.24789 0.00000 1.00000
  Cu11 Cu 0.49840 0.24530 0.24445 1.00000
  Cu12 Cu 0.25395 0.00085 0.75555 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  S1 S 0.00264 0.00264 0.75179 1.00000
  S2 S 0.24864 0.00314 0.50446 1.00000
  S3 S 0.00314 0.24864 0.50446 1.00000
  S4 S 0.99736 0.74915 0.00000 1.00000
  S5 S 0.75136 0.25582 0.75450 1.00000
  S6 S 0.99686 0.50132 0.24550 1.00000
  S7 S 0.25085 0.25085 0.24821 1.00000
  S8 S 0.49868 0.74418 0.49554 1.00000
  S9 S 0.74418 0.49868 0.49554 1.00000
  S10 S 0.74915 0.99736 0.00000 1.00000
  S11 S 0.50132 0.99686 0.24550 1.00000
  S12 S 0.25582 0.75136 0.75450 1.00000
  S13 S 0.73659 0.73659 0.23737 1.00000
  S14 S 0.26341 0.50078 0.00000 1.00000
  S15 S 0.49922 0.49922 0.76263 1.00000
  S16 S 0.50078 0.26341 0.00000 1.00000
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