Navigation

HEAS Data Platform · Materials Science Database

Na4Er3NpS8

Alexandria ALEX

Alex-ID: agm004728362 · Space group: R-3m (#166)

Basic Information

Formula
Na4Er3NpS8
Alex-ID
agm004728362
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
365.25
ų
Cell a
7.9499
Å
Cell b
8.1007
Å
Cell c
7.9498
Å
α angle
119.40
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Er3NpS8
Na
4.00 · 25.0%
Er
3.00 · 18.8%
Np
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-2.0462
eV/atom
Corrected total energy
-97.6639
eV
Raw total energy
-92.3562
eV

Electronic Structure

Indirect band gap
0.1215
eV
Direct band gap
0.1760
eV
DOS at Fermi level
6.9027
Total magnetisation
4.0003
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NaNpS2 NaErS2

Computed at

2023-02-04 19:34:54.782351

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: agm004728362).

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 agm004728362
data_agm004728362
_cell_length_a     7.94992
_cell_length_b     8.10074
_cell_length_c     7.94980
_cell_angle_alpha  119.40232
_cell_angle_beta   120.00053
_cell_angle_gamma  90.00000
_cell_volume       365.24969
_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 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.50000 0.00000 1.00000
  S1 S 0.24451 0.72606 0.98171 1.00000
  S2 S 0.24450 0.72605 0.48900 1.00000
  S3 S 0.25827 0.27497 0.51654 1.00000
  S4 S 0.73720 0.72606 0.98171 1.00000
  S5 S 0.26280 0.27394 0.01829 1.00000
  S6 S 0.74173 0.72503 0.48346 1.00000
  S7 S 0.75550 0.27395 0.51100 1.00000
  S8 S 0.75549 0.27394 0.01829 1.00000
Get direct link