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Nb3In2(CuS4)2

Alexandria ALEX

Alex-ID: agm009209399 · Space group: C2/m (#12)

Basic Information

Formula
Nb3In2(CuS4)2
Alex-ID
agm009209399
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.29
ų
Cell a
7.2961
Å
Cell b
7.2961
Å
Cell c
14.1093
Å
α angle
62.22
°
β angle
62.22
°
γ angle
27.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3In2(CuS4)2
Nb
3.00 · 20.0%
In
2.00 · 13.3%
Cu
2.00 · 13.3%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1347
eV/atom
Formation energy
-1.0228
eV/atom
Corrected total energy
-92.4305
eV
Raw total energy
-87.1228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3193
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3D8_15_spg12

Decomposition

Nb3InS6 InCuS2 Cu

Computed at

2024-03-18 16:30:14

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: agm009209399).

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 agm009209399
data_agm009209399
_cell_length_a     7.29606
_cell_length_b     7.29606
_cell_length_c     14.10934
_cell_angle_alpha  62.21524
_cell_angle_beta   62.21524
_cell_angle_gamma  27.60237
_cell_volume       305.28531
_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 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.82454 0.82454 0.89926 1.00000
  Nb3 Nb 0.17546 0.17546 0.10074 1.00000
  In1 In 0.83035 0.83035 0.30377 1.00000
  In2 In 0.16965 0.16965 0.69623 1.00000
  Cu1 Cu 0.45754 0.45754 0.69012 1.00000
  Cu2 Cu 0.54246 0.54246 0.30988 1.00000
  S1 S 0.84975 0.84975 0.69440 1.00000
  S2 S 0.15025 0.15025 0.30560 1.00000
  S3 S 0.80987 0.80987 0.07912 1.00000
  S4 S 0.19013 0.19013 0.92088 1.00000
  S5 S 0.47331 0.47331 0.84316 1.00000
  S6 S 0.52669 0.52669 0.15684 1.00000
  S7 S 0.61193 0.61193 0.53072 1.00000
  S8 S 0.38807 0.38807 0.46928 1.00000
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