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Na3Pa(CuS3)2

Alexandria ALEX

Alex-ID: agm004639892 · Space group: C2/m (#12)

Basic Information

Formula
Na3Pa(CuS3)2
Alex-ID
agm004639892
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.02
ų
Cell a
6.5479
Å
Cell b
6.5479
Å
Cell c
7.0489
Å
α angle
97.85
°
β angle
97.85
°
γ angle
123.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Pa(CuS3)2
Na
3.00 · 25.0%
Pa
1.00 · 8.3%
Cu
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1279
eV/atom
Formation energy
-1.2319
eV/atom
Corrected total energy
-61.3237
eV
Raw total energy
-57.3429
eV

Electronic Structure

Indirect band gap
0.0163
eV
Direct band gap
0.1152
eV
DOS at Fermi level
7.5442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na3PaS4 CuS

Computed at

2022-06-27 23:58:12.573397

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: agm004639892).

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 agm004639892
data_agm004639892
_cell_length_a     6.54793
_cell_length_b     6.54793
_cell_length_c     7.04894
_cell_angle_alpha  97.85305
_cell_angle_beta   97.85305
_cell_angle_gamma  123.26819
_cell_volume       242.01964
_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 0.17213 0.82787 0.50000 1.00000
  Na2 Na 0.82787 0.17213 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.35190 0.64810 0.00000 1.00000
  Cu2 Cu 0.64810 0.35190 0.00000 1.00000
  S1 S 0.89893 0.56678 0.79288 1.00000
  S2 S 0.74137 0.74137 0.23156 1.00000
  S3 S 0.10107 0.43322 0.20712 1.00000
  S4 S 0.56678 0.89893 0.79288 1.00000
  S5 S 0.25863 0.25863 0.76844 1.00000
  S6 S 0.43322 0.10107 0.20712 1.00000
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