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NbCr3(AgS4)2

Alexandria ALEX

Alex-ID: agm005243129 · Space group: Pm (#6)

Basic Information

Formula
NbCr3(AgS4)2
Alex-ID
agm005243129
Elements
4
Sites
14
Space group
Pm (#6)
Crystal system
monoclinic
Volume
254.13
ų
Cell a
3.3987
Å
Cell b
5.7975
Å
Cell c
12.9053
Å
α angle
88.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCr3(AgS4)2
Nb
1.00 · 7.1%
Cr
3.00 · 21.4%
Ag
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1041
eV/atom
Formation energy
-0.9402
eV/atom
Corrected total energy
-90.8245
eV
Raw total energy
-85.5168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0792
eV
DOS at Fermi level
5.4473
Total magnetisation
5.2443
μB

Additional Information

Prototype ID

AB2C3D8_6_spg6

Decomposition

Nb4CrS8 NbAg3S4 CrS2 Ag

Computed at

2023-05-06 21:14:37.322690

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: agm005243129).

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 agm005243129
data_agm005243129
_cell_length_a     3.39866
_cell_length_b     5.79750
_cell_length_c     12.90528
_cell_angle_alpha  88.01680
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.13003
_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 0.50000 0.52983 0.25057 1.00000
  Cr1 Cr 0.00000 0.05122 0.75280 1.00000
  Cr2 Cr 0.00000 0.97087 0.24831 1.00000
  Cr3 Cr 0.50000 0.45058 0.74726 1.00000
  Ag1 Ag 0.50000 0.52413 0.99137 1.00000
  Ag2 Ag 0.00000 0.99076 0.51063 1.00000
  S1 S 0.50000 0.15049 0.86403 1.00000
  S2 S 0.50000 0.85588 0.13059 1.00000
  S3 S 0.00000 0.65645 0.37309 1.00000
  S4 S 0.00000 0.35314 0.63574 1.00000
  S5 S 0.00000 0.66130 0.83969 1.00000
  S6 S 0.00000 0.32241 0.14232 1.00000
  S7 S 0.50000 0.14275 0.35165 1.00000
  S8 S 0.50000 0.84019 0.66195 1.00000
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