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ZrCrCuS4

Alexandria ALEX

Alex-ID: agm005228273 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
ZrCrCuS4
Alex-ID
agm005228273
Elements
4
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
609.73
ų
Cell a
7.0767
Å
Cell b
7.0891
Å
Cell c
12.1538
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

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
0.2478
eV/atom
Formation energy
-1.0971
eV/atom
Corrected total energy
-186.0840
eV
Raw total energy
-175.4686
eV

Electronic Structure

Indirect band gap
0.0059
eV
Direct band gap
0.0863
eV
DOS at Fermi level
3.7259
Total magnetisation
11.8846
μB

Additional Information

Prototype ID

ABCD4_467_spg62

Decomposition

Zr4CuS8 Cr2CuS4 Cu

Computed at

2023-05-12 11:19:16.715944

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: agm005228273).

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 agm005228273
data_agm005228273
_cell_length_a     7.07666
_cell_length_b     7.08913
_cell_length_c     12.15382
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       609.72515
_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 0.93423 0.75000 0.33349 1.00000
  Zr2 Zr 0.06577 0.25000 0.66651 1.00000
  Zr3 Zr 0.56577 0.25000 0.83349 1.00000
  Zr4 Zr 0.43423 0.75000 0.16651 1.00000
  Cr1 Cr 0.17464 0.25000 0.92221 1.00000
  Cr2 Cr 0.82536 0.75000 0.07779 1.00000
  Cr3 Cr 0.32536 0.75000 0.42221 1.00000
  Cr4 Cr 0.67464 0.25000 0.57779 1.00000
  Cu1 Cu 0.22412 0.25000 0.38726 1.00000
  Cu2 Cu 0.77588 0.75000 0.61274 1.00000
  Cu3 Cu 0.27588 0.75000 0.88726 1.00000
  Cu4 Cu 0.72412 0.25000 0.11274 1.00000
  S1 S 0.26334 0.47248 0.79673 1.00000
  S2 S 0.73666 0.52752 0.20327 1.00000
  S3 S 0.23666 0.52752 0.29673 1.00000
  S4 S 0.76334 0.47248 0.70327 1.00000
  S5 S 0.76334 0.02752 0.70327 1.00000
  S6 S 0.23666 0.97248 0.29673 1.00000
  S7 S 0.73666 0.97248 0.20327 1.00000
  S8 S 0.26334 0.02752 0.79673 1.00000
  S9 S 0.92231 0.25000 0.46870 1.00000
  S10 S 0.07769 0.75000 0.53130 1.00000
  S11 S 0.57769 0.75000 0.96870 1.00000
  S12 S 0.42231 0.25000 0.03130 1.00000
  S13 S 0.13408 0.75000 0.05578 1.00000
  S14 S 0.86592 0.25000 0.94422 1.00000
  S15 S 0.36592 0.25000 0.55578 1.00000
  S16 S 0.63408 0.75000 0.44422 1.00000
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