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NaNpCuS3

Alexandria ALEX

Alex-ID: agm048672671 · Space group: P2_1/m (#11)

Basic Information

Formula
NaNpCuS3
Alex-ID
agm048672671
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
266.96
ų
Cell a
8.0994
Å
Cell b
3.9115
Å
Cell c
8.6547
Å
α angle
90.00
°
β angle
103.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNpCuS3
Na
2.00 · 16.7%
Np
2.00 · 16.7%
Cu
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-1.3758
eV/atom
Corrected total energy
-78.1134
eV
Raw total energy
-74.1326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
19.1524
Total magnetisation
5.9911
μB

Additional Information

Prototype ID

ABCD3_913_spg11

Decomposition

NaNpCuS3

Computed at

2025-02-27 22:18:57

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: agm048672671).

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 agm048672671
data_agm048672671
_cell_length_a     8.09936
_cell_length_b     3.91149
_cell_length_c     8.65470
_cell_angle_alpha  90.00000
_cell_angle_beta   103.18713
_cell_angle_gamma  90.00000
_cell_volume       266.95562
_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 0.30942 0.25000 0.76580 1.00000
  Na2 Na 0.69058 0.75000 0.23420 1.00000
  Np1 Np 0.82386 0.25000 0.83404 1.00000
  Np2 Np 0.17614 0.75000 0.16596 1.00000
  Cu1 Cu 0.41743 0.25000 0.41203 1.00000
  Cu2 Cu 0.58257 0.75000 0.58797 1.00000
  S1 S 0.60653 0.75000 0.85996 1.00000
  S2 S 0.39347 0.25000 0.14004 1.00000
  S3 S 0.71638 0.25000 0.52181 1.00000
  S4 S 0.28362 0.75000 0.47819 1.00000
  S5 S 0.05934 0.75000 0.84341 1.00000
  S6 S 0.94066 0.25000 0.15659 1.00000
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