NbCr3(CuS4)2

Alexandria ALEX

Alex-ID: agm005282489 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

NbCr3(CuS4)2

Alex-ID

agm005282489

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

575.89

Å³

Cell a

6.3690

Cell b

7.2685

Cell c

12.5899

α angle

97.44

β angle

94.70

γ angle

90.29

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NbCr3(CuS4)2

2.00 · 7.1%

6.00 · 21.4%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.2341

eV/atom

Formation energy

-0.8545

eV/atom

Corrected total energy

-184.4856

Raw total energy

-173.8703

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0114

DOS at Fermi level

9.7784

Total magnetisation

17.9977

μB

Additional Information

Prototype ID

AB2C3D8_179_spg1

Decomposition

Cr2CuS4 Nb4CrS8 NbCu3S4

Computed at

2023-05-12 11:27:22.871266

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: agm005282489).

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 agm005282489
data_agm005282489
_cell_length_a     6.36896
_cell_length_b     7.26846
_cell_length_c     12.58987
_cell_angle_alpha  97.43962
_cell_angle_beta   94.69907
_cell_angle_gamma  90.29308
_cell_volume       575.89453
_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
  Nb1 Nb 0.85678 0.29558 0.70940 1.00000
  Nb2 Nb 0.14322 0.70442 0.29060 1.00000
  Cr1 Cr 0.75582 0.11915 0.00060 1.00000
  Cr2 Cr 0.24418 0.88085 0.99940 1.00000
  Cr3 Cr 0.62583 0.43888 0.27817 1.00000
  Cr4 Cr 0.37417 0.56112 0.72183 1.00000
  Cr5 Cr 0.63116 0.94891 0.28312 1.00000
  Cr6 Cr 0.36884 0.05109 0.71688 1.00000
  Cu1 Cu 0.88003 0.80998 0.72304 1.00000
  Cu2 Cu 0.11997 0.19002 0.27696 1.00000
  Cu3 Cu 0.73900 0.62911 0.99676 1.00000
  Cu4 Cu 0.26100 0.37089 0.00324 1.00000
  S1 S 0.89228 0.34551 0.89369 1.00000
  S2 S 0.10772 0.65449 0.10631 1.00000
  S3 S 0.90139 0.85084 0.90591 1.00000
  S4 S 0.09861 0.14916 0.09409 1.00000
  S5 S 0.80414 0.21353 0.34782 1.00000
  S6 S 0.19586 0.78647 0.65218 1.00000
  S7 S 0.80290 0.70756 0.35496 1.00000
  S8 S 0.19710 0.29244 0.64504 1.00000
  S9 S 0.68228 0.02146 0.63817 1.00000
  S10 S 0.31772 0.97854 0.36183 1.00000
  S11 S 0.68910 0.54816 0.64527 1.00000
  S12 S 0.31090 0.45184 0.35473 1.00000
  S13 S 0.59149 0.90706 0.10203 1.00000
  S14 S 0.40851 0.09294 0.89797 1.00000
  S15 S 0.61360 0.39755 0.09899 1.00000
  S16 S 0.38640 0.60245 0.90101 1.00000

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