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LiV(CuS2)2

Alexandria ALEX

Alex-ID: agm004851978 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
LiV(CuS2)2
Alex-ID
agm004851978
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
304.13
ų
Cell a
6.2327
Å
Cell b
6.4461
Å
Cell c
7.5699
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV(CuS2)2
Li
2.00 · 12.5%
V
2.00 · 12.5%
Cu
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0772
eV/atom
Formation energy
-1.0159
eV/atom
Corrected total energy
-87.9784
eV
Raw total energy
-82.6707
eV

Electronic Structure

Indirect band gap
0.5458
eV
Direct band gap
0.8333
eV
DOS at Fermi level
-0.2640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_5_spg31

Decomposition

Li3VS4 VCu3S4

Computed at

2022-07-17 01:03:11.759226

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: agm004851978).

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 agm004851978
data_agm004851978
_cell_length_a     6.23272
_cell_length_b     6.44609
_cell_length_c     7.56988
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       304.13243
_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
  Li1 Li 0.99842 0.15468 0.50000 1.00000
  Li2 Li 0.49842 0.84532 0.00000 1.00000
  V1 V 0.49831 0.82169 0.50000 1.00000
  V2 V 0.99831 0.17831 0.00000 1.00000
  Cu1 Cu 0.50610 0.32734 0.25263 1.00000
  Cu2 Cu 0.50610 0.32734 0.74737 1.00000
  Cu3 Cu 0.00610 0.67266 0.75263 1.00000
  Cu4 Cu 0.00610 0.67266 0.24737 1.00000
  S1 S 0.34884 0.19764 0.00000 1.00000
  S2 S 0.84884 0.80236 0.50000 1.00000
  S3 S 0.39693 0.14723 0.50000 1.00000
  S4 S 0.89693 0.85277 0.00000 1.00000
  S5 S 0.37262 0.66122 0.73316 1.00000
  S6 S 0.87262 0.33878 0.23316 1.00000
  S7 S 0.87262 0.33878 0.76684 1.00000
  S8 S 0.37262 0.66122 0.26684 1.00000
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