NbCr3(AgS4)2

Alexandria ALEX

Alex-ID: agm005278029 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NbCr3(AgS4)2

Alex-ID

agm005278029

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

625.34

Å³

Cell a

6.4871

Cell b

7.6303

Cell c

12.8279

α angle

98.67

β angle

94.91

γ angle

89.96

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NbCr3(AgS4)2

2.00 · 7.1%

6.00 · 21.4%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.2315

eV/atom

Formation energy

-0.8127

eV/atom

Corrected total energy

-178.0809

Raw total energy

-167.4655

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0097

DOS at Fermi level

10.0981

Total magnetisation

18.0029

μB

Additional Information

Prototype ID

AB2C3D8_179_spg1

Decomposition

Nb4CrS8 NbAg3S4 CrS2 Ag

Computed at

2023-05-12 12:08:15.958087

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: agm005278029).

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 agm005278029
data_agm005278029
_cell_length_a     6.48706
_cell_length_b     7.63031
_cell_length_c     12.82790
_cell_angle_alpha  98.67215
_cell_angle_beta   94.91334
_cell_angle_gamma  89.96333
_cell_volume       625.34477
_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 0.15275 0.71259 0.29262 1.00000
  Nb2 Nb 0.35692 0.55483 0.70794 1.00000
  Cr1 Cr 0.83786 0.29476 0.71879 1.00000
  Cr2 Cr 0.75768 0.11321 0.00029 1.00000
  Cr3 Cr 0.24881 0.89596 0.00109 1.00000
  Cr4 Cr 0.62939 0.44811 0.27905 1.00000
  Cr5 Cr 0.63574 0.95414 0.28342 1.00000
  Cr6 Cr 0.37990 0.06151 0.71779 1.00000
  Ag1 Ag 0.87702 0.78898 0.71340 1.00000
  Ag2 Ag 0.10563 0.16731 0.28958 1.00000
  Ag3 Ag 0.75583 0.62279 0.99978 1.00000
  Ag4 Ag 0.25602 0.37509 0.00039 1.00000
  S1 S 0.88527 0.31943 0.89095 1.00000
  S2 S 0.13792 0.68191 0.11259 1.00000
  S3 S 0.91594 0.86221 0.90967 1.00000
  S4 S 0.08955 0.13903 0.09282 1.00000
  S5 S 0.75986 0.22313 0.35396 1.00000
  S6 S 0.22070 0.79378 0.63481 1.00000
  S7 S 0.80742 0.71301 0.34284 1.00000
  S8 S 0.16686 0.28392 0.65733 1.00000
  S9 S 0.68200 0.04474 0.64723 1.00000
  S10 S 0.34201 0.96038 0.37491 1.00000
  S11 S 0.67686 0.51108 0.63757 1.00000
  S12 S 0.31199 0.46507 0.34657 1.00000
  S13 S 0.58657 0.92570 0.10427 1.00000
  S14 S 0.41784 0.08110 0.89640 1.00000
  S15 S 0.62724 0.38501 0.10527 1.00000
  S16 S 0.37838 0.62121 0.88864 1.00000

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