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Rb3Er3NpS8

Alexandria ALEX

Alex-ID: agm004694246 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb3Er3NpS8
Alex-ID
agm004694246
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
436.39
ų
Cell a
8.0325
Å
Cell b
8.0319
Å
Cell c
9.0858
Å
α angle
116.25
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Er3NpS8
Rb
3.00 · 20.0%
Er
3.00 · 20.0%
Np
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-2.1043
eV/atom
Corrected total energy
-94.1168
eV
Raw total energy
-88.8091
eV

Electronic Structure

Indirect band gap
0.2180
eV
Direct band gap
0.2414
eV
DOS at Fermi level
4.1749
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

RbErS2 Rb2Er2NpS6

Computed at

2023-02-20 13:06:49.197686

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: agm004694246).

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 agm004694246
data_agm004694246
_cell_length_a     8.03254
_cell_length_b     8.03189
_cell_length_c     9.08581
_cell_angle_alpha  116.25289
_cell_angle_beta   89.99998
_cell_angle_gamma  120.00798
_cell_volume       436.39089
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 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 0.00000 0.50000 1.00000
  S1 S 0.27048 0.54098 0.31166 1.00000
  S2 S 0.72952 0.45902 0.68834 1.00000
  S3 S 0.77305 0.54611 0.31449 1.00000
  S4 S 0.22695 0.45389 0.68551 1.00000
  S5 S 0.77305 0.04127 0.31451 1.00000
  S6 S 0.22695 0.95873 0.68549 1.00000
  S7 S 0.26820 0.04127 0.31452 1.00000
  S8 S 0.73180 0.95873 0.68548 1.00000
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