KNb4Cu(AsS10)2

Alexandria ALEX

Alex-ID: agm010254147 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

KNb4Cu(AsS10)2

Alex-ID

agm010254147

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

815.53

Å³

Cell a

7.8081

Cell b

8.4629

Cell c

13.0135

α angle

88.23

β angle

73.97

γ angle

80.70

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KNb4Cu(AsS10)2

1.00 · 3.6%

4.00 · 14.3%

1.00 · 3.6%

2.00 · 7.1%

20.00 · 71.4%

Energy & Stability

Energy above hull

0.0155

eV/atom

Formation energy

-1.0390

eV/atom

Corrected total energy

-166.4821

Raw total energy

-153.2129

Electronic Structure

Indirect band gap

1.2374

Direct band gap

1.3183

DOS at Fermi level

-0.0067

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D4E20_2_spg1

Decomposition

NbS3 As2S3 Nb2S9 K3Nb2Cu3S8

Computed at

2025-01-08 19:23:42

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: agm010254147).

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 agm010254147
data_agm010254147
_cell_length_a     7.80814
_cell_length_b     8.46295
_cell_length_c     13.01349
_cell_angle_alpha  88.23011
_cell_angle_beta   73.96583
_cell_angle_gamma  80.70072
_cell_volume       815.52862
_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
  K1 K 0.74070 0.52810 0.33157 1.00000
  Nb1 Nb 0.98215 0.06203 0.89873 1.00000
  Nb2 Nb 0.99471 0.93781 0.10731 1.00000
  Nb3 Nb 0.98226 0.06335 0.60626 1.00000
  Nb4 Nb 0.99957 0.93627 0.39825 1.00000
  Cu1 Cu 0.59803 0.46720 0.00236 1.00000
  As1 As 0.73551 0.36173 0.78360 1.00000
  As2 As 0.24159 0.63852 0.21513 1.00000
  S1 S 0.20793 0.10617 0.71495 1.00000
  S2 S 0.75931 0.91339 0.29272 1.00000
  S3 S 0.73540 0.09624 0.79196 1.00000
  S4 S 0.24723 0.90237 0.21069 1.00000
  S5 S 0.71299 0.07243 0.05996 1.00000
  S6 S 0.26337 0.92464 0.94502 1.00000
  S7 S 0.13171 0.88459 0.73111 1.00000
  S8 S 0.85767 0.12451 0.27331 1.00000
  S9 S 0.81023 0.84923 0.99410 1.00000
  S10 S 0.16980 0.14783 0.01059 1.00000
  S11 S 0.48812 0.51691 0.85743 1.00000
  S12 S 0.50169 0.47834 0.17423 1.00000
  S13 S 0.89572 0.37360 0.90082 1.00000
  S14 S 0.06797 0.62731 0.10863 1.00000
  S15 S 0.81547 0.84550 0.57595 1.00000
  S16 S 0.17266 0.14895 0.42858 1.00000
  S17 S 0.71575 0.06700 0.53322 1.00000
  S18 S 0.26553 0.92673 0.47344 1.00000
  S19 S 0.88499 0.37348 0.61410 1.00000
  S20 S 0.09054 0.62557 0.38569 1.00000

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