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Na2VCu3S4

Alexandria ALEX

Alex-ID: agm005507701 · Space group: Cm (#8)

Basic Information

Formula
Na2VCu3S4
Alex-ID
agm005507701
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
177.54
ų
Cell a
7.8583
Å
Cell b
7.8583
Å
Cell c
6.6975
Å
α angle
64.91
°
β angle
64.91
°
γ angle
28.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2VCu3S4
Na
2.00 · 20.0%
V
1.00 · 10.0%
Cu
3.00 · 30.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
-0.8891
eV/atom
Corrected total energy
-49.6372
eV
Raw total energy
-46.9834
eV

Electronic Structure

Indirect band gap
0.0284
eV
Direct band gap
0.1288
eV
DOS at Fermi level
2.7357
Total magnetisation
1.9960
μB

Additional Information

Prototype ID

AB2C3D4_10_spg8

Decomposition

VCu3S4 Na3VS4 Cu

Computed at

2023-03-20 11:30:33.708054

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: agm005507701).

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 agm005507701
data_agm005507701
_cell_length_a     7.85835
_cell_length_b     7.85835
_cell_length_c     6.69751
_cell_angle_alpha  64.91271
_cell_angle_beta   64.91271
_cell_angle_gamma  28.51311
_cell_volume       177.53910
_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
  Na1 Na 0.49304 0.49304 0.50182 1.00000
  Na2 Na 0.99472 0.99472 0.00866 1.00000
  V1 V 0.18928 0.18928 0.46975 1.00000
  Cu1 Cu 0.69700 0.69700 0.98041 1.00000
  Cu2 Cu 0.81294 0.81294 0.53336 1.00000
  Cu3 Cu 0.31379 0.31379 0.00849 1.00000
  S1 S 0.13280 0.13280 0.20043 1.00000
  S2 S 0.63774 0.63774 0.69340 1.00000
  S3 S 0.87193 0.87193 0.79628 1.00000
  S4 S 0.35601 0.35601 0.30741 1.00000
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