Navigation

HEAS Data Platform · Materials Science Database

ZrCrCuS4

Alexandria ALEX

Alex-ID: agm005285589 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
ZrCrCuS4
Alex-ID
agm005285589
Elements
4
Sites
28
Space group
P1 (#1)
Crystal system
triclinic
Volume
581.56
ų
Cell a
6.3404
Å
Cell b
7.2681
Å
Cell c
13.0974
Å
α angle
97.50
°
β angle
103.53
°
γ angle
89.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCrCuS4
Zr
4.00 · 14.3%
Cr
4.00 · 14.3%
Cu
4.00 · 14.3%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.1716
eV/atom
Formation energy
-1.1733
eV/atom
Corrected total energy
-188.2178
eV
Raw total energy
-177.6025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0469
eV
DOS at Fermi level
5.9320
Total magnetisation
11.9603
μB

Additional Information

Prototype ID

ABCD4_1044_spg1

Decomposition

Zr4CuS8 Cr2CuS4 Cu

Computed at

2023-05-12 18:27:08.730445

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: agm005285589).

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 agm005285589
data_agm005285589
_cell_length_a     6.34043
_cell_length_b     7.26813
_cell_length_c     13.09735
_cell_angle_alpha  97.50374
_cell_angle_beta   103.53051
_cell_angle_gamma  89.80605
_cell_volume       581.55797
_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
  Zr1 Zr 0.85375 0.28506 0.72635 1.00000
  Zr2 Zr 0.99888 0.69881 0.24946 1.00000
  Zr3 Zr 0.35235 0.88630 0.98707 1.00000
  Zr4 Zr 0.50255 0.43132 0.25193 1.00000
  Cr1 Cr 0.86225 0.13068 0.01620 1.00000
  Cr2 Cr 0.34649 0.55627 0.70814 1.00000
  Cr3 Cr 0.46619 0.94178 0.24277 1.00000
  Cr4 Cr 0.35187 0.02233 0.71210 1.00000
  Cu1 Cu 0.88281 0.81993 0.72553 1.00000
  Cu2 Cu 0.00591 0.21998 0.33929 1.00000
  Cu3 Cu 0.76990 0.64373 0.98655 1.00000
  Cu4 Cu 0.35803 0.33393 0.99222 1.00000
  S1 S 0.97688 0.35358 0.92051 1.00000
  S2 S 0.26818 0.67512 0.12790 1.00000
  S3 S 0.95013 0.85863 0.90836 1.00000
  S4 S 0.24880 0.15197 0.12174 1.00000
  S5 S 0.67089 0.19293 0.35744 1.00000
  S6 S 0.14468 0.77221 0.63186 1.00000
  S7 S 0.69361 0.73071 0.34680 1.00000
  S8 S 0.16831 0.27391 0.64427 1.00000
  S9 S 0.63975 0.01185 0.63420 1.00000
  S10 S 0.21463 0.96987 0.35104 1.00000
  S11 S 0.66303 0.55078 0.65696 1.00000
  S12 S 0.20858 0.47628 0.35569 1.00000
  S13 S 0.73105 0.91220 0.11885 1.00000
  S14 S 0.50848 0.10833 0.89081 1.00000
  S15 S 0.73778 0.41324 0.11121 1.00000
  S16 S 0.42423 0.57826 0.88474 1.00000
Get direct link