CrCu12Ge(PS8)2

Alexandria ALEX

Alex-ID: agm011104271 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula

CrCu12Ge(PS8)2

Alex-ID

agm011104271

Elements

Sites

Space group

I-42m (#121)

Crystal system

tetragonal

Volume

571.59

Å³

Cell a

9.0553

Cell b

9.0553

Cell c

9.0553

α angle

109.57

β angle

109.57

γ angle

109.27

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CrCu12Ge(PS8)2

1.00 · 3.1%

12.00 · 37.5%

1.00 · 3.1%

2.00 · 6.3%

16.00 · 50.0%

Energy & Stability

Energy above hull

0.0312

eV/atom

Formation energy

-0.6042

eV/atom

Corrected total energy

-160.3529

Raw total energy

-149.7375

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

9.8959

Total magnetisation

0.2612

μB

Additional Information

Prototype ID

ABC2D12E16_0_spg121

Decomposition

CrCu3S4 Cu3GeS4 Cu3PS4

Computed at

2024-12-04 07:57:10

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: agm011104271).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011104271
data_agm011104271
_cell_length_a     9.05531
_cell_length_b     9.05531
_cell_length_c     9.05531
_cell_angle_alpha  109.57015
_cell_angle_beta   109.57015
_cell_angle_gamma  109.27354
_cell_volume       571.58994
_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 0.75505 0.25728 0.00000 1.00000
  Cu2 Cu 0.00375 0.74614 0.24828 1.00000
  Cu3 Cu 0.75547 0.49786 0.75172 1.00000
  Cu4 Cu 0.24495 0.24495 0.50223 1.00000
  Cu5 Cu 0.99625 0.24453 0.74239 1.00000
  Cu6 Cu 0.24453 0.99625 0.74239 1.00000
  Cu7 Cu 0.25728 0.75505 0.00000 1.00000
  Cu8 Cu 0.49786 0.75547 0.75172 1.00000
  Cu9 Cu 0.74614 0.00375 0.24828 1.00000
  Cu10 Cu 0.74272 0.74272 0.49777 1.00000
  Cu11 Cu 0.50214 0.25386 0.25761 1.00000
  Cu12 Cu 0.25386 0.50214 0.25761 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.50000 1.00000
  P2 P 0.00000 0.50000 0.50000 1.00000
  S1 S 0.00365 0.25283 0.00000 1.00000
  S2 S 0.26854 0.76432 0.26436 1.00000
  S3 S 0.00419 0.49997 0.73564 1.00000
  S4 S 0.99635 0.99635 0.24918 1.00000
  S5 S 0.73146 0.99581 0.49578 1.00000
  S6 S 0.99581 0.73146 0.49578 1.00000
  S7 S 0.25283 0.00365 0.00000 1.00000
  S8 S 0.49997 0.00419 0.73564 1.00000
  S9 S 0.76432 0.26854 0.26436 1.00000
  S10 S 0.74717 0.74717 0.75082 1.00000
  S11 S 0.50003 0.23568 0.50422 1.00000
  S12 S 0.23568 0.50003 0.50422 1.00000
  S13 S 0.74029 0.50251 0.00000 1.00000
  S14 S 0.25971 0.25971 0.76221 1.00000
  S15 S 0.50251 0.74029 0.00000 1.00000
  S16 S 0.49749 0.49749 0.23779 1.00000

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