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Na(CuS2)2

Alexandria ALEX

Alex-ID: agm095964985 · Space group: P1 (#1)

Basic Information

Formula
Na(CuS2)2
Alex-ID
agm095964985
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
148.15
ų
Cell a
3.8613
Å
Cell b
6.3581
Å
Cell c
6.4419
Å
α angle
84.11
°
β angle
91.05
°
γ angle
109.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(CuS2)2
Na
1.00 · 14.3%
Cu
2.00 · 28.6%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
-0.6595
eV/atom
Corrected total energy
-30.7653
eV
Raw total energy
-28.1114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_190_spg87

Decomposition

CuS NaS2

Computed at

2025-04-11 10:04:06

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: agm095964985).

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 agm095964985
data_agm095964985
_cell_length_a     3.86128
_cell_length_b     6.35813
_cell_length_c     6.44189
_cell_angle_alpha  84.10696
_cell_angle_beta   91.04977
_cell_angle_gamma  109.62690
_cell_volume       148.15371
_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 0.36023 0.39054 0.12907 1.00000
  Cu1 Cu 0.11782 0.86248 0.96581 1.00000
  Cu2 Cu 0.63250 0.89506 0.47453 1.00000
  S1 S 0.06779 0.76991 0.63916 1.00000
  S2 S 0.80717 0.27341 0.44773 1.00000
  S3 S 0.87787 0.42226 0.72132 1.00000
  S4 S 0.63661 0.88634 0.12239 1.00000
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