NbCr3(CuS4)2

Alexandria ALEX

Alex-ID: agm005244571 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula

NbCr3(CuS4)2

Alex-ID

agm005244571

Elements

Sites

Space group

Pmn2_1 (#31)

Crystal system

orthorhombic

Volume

553.83

Å³

Cell a

11.7482

Cell b

3.3624

Cell c

14.0203

α angle

90.00

β angle

90.00

γ angle

90.00

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

0.1790

eV/atom

Formation energy

-0.9097

eV/atom

Corrected total energy

-186.0293

Raw total energy

-175.4140

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0071

DOS at Fermi level

9.1226

Total magnetisation

16.9394

μB

Additional Information

Prototype ID

AB2C3D8_823_spg31

Decomposition

Cr2CuS4 Nb4CrS8 NbCu3S4

Computed at

2024-10-08 21:49:33

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: agm005244571).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005244571
data_agm005244571
_cell_length_a     11.74819
_cell_length_b     3.36242
_cell_length_c     14.02026
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       553.83396
_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 0.83154 0.75000 0.37333 1.00000
  Nb2 Nb 0.66846 0.25000 0.87333 1.00000
  Cr1 Cr 0.10469 0.25000 0.04958 1.00000
  Cr2 Cr 0.88299 0.75000 0.95104 1.00000
  Cr3 Cr 0.39531 0.75000 0.54958 1.00000
  Cr4 Cr 0.61701 0.25000 0.45104 1.00000
  Cr5 Cr 0.17568 0.25000 0.63299 1.00000
  Cr6 Cr 0.32432 0.75000 0.13299 1.00000
  Cu1 Cu 0.11245 0.75000 0.47751 1.00000
  Cu2 Cu 0.94495 0.25000 0.52407 1.00000
  Cu3 Cu 0.38755 0.25000 0.97751 1.00000
  Cu4 Cu 0.55505 0.75000 0.02407 1.00000
  S1 S 0.02368 0.75000 0.62683 1.00000
  S2 S 0.98841 0.25000 0.36535 1.00000
  S3 S 0.47632 0.25000 0.12683 1.00000
  S4 S 0.51159 0.75000 0.86535 1.00000
  S5 S 0.00623 0.25000 0.90183 1.00000
  S6 S 0.98097 0.75000 0.09843 1.00000
  S7 S 0.49377 0.75000 0.40183 1.00000
  S8 S 0.51903 0.25000 0.59843 1.00000
  S9 S 0.21276 0.25000 0.19587 1.00000
  S10 S 0.78987 0.75000 0.79545 1.00000
  S11 S 0.28724 0.75000 0.69587 1.00000
  S12 S 0.71013 0.25000 0.29545 1.00000
  S13 S 0.24494 0.75000 0.98399 1.00000
  S14 S 0.74948 0.25000 0.02372 1.00000
  S15 S 0.25506 0.25000 0.48399 1.00000
  S16 S 0.75052 0.75000 0.52372 1.00000

Get direct link