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CsRbNpS3

Alexandria ALEX

Alex-ID: agm063980903 · Space group: P2_1/m (#11)

Basic Information

Formula
CsRbNpS3
Alex-ID
agm063980903
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
380.57
ų
Cell a
8.1517
Å
Cell b
4.1808
Å
Cell c
11.1991
Å
α angle
90.00
°
β angle
94.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbNpS3
Cs
2.00 · 16.7%
Rb
2.00 · 16.7%
Np
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6415
eV/atom
Corrected total energy
-73.9918
eV
Raw total energy
-70.0110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0495
eV
DOS at Fermi level
14.6890
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD3_47_spg11

Decomposition

CsRbNpS3

Computed at

2025-01-03 13:53:48

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: agm063980903).

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 agm063980903
data_agm063980903
_cell_length_a     8.15171
_cell_length_b     4.18085
_cell_length_c     11.19914
_cell_angle_alpha  90.00000
_cell_angle_beta   94.36228
_cell_angle_gamma  90.00000
_cell_volume       380.57271
_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
  Cs1 Cs 0.24524 0.75000 0.48504 1.00000
  Cs2 Cs 0.75476 0.25000 0.51496 1.00000
  Rb1 Rb 0.92263 0.75000 0.85218 1.00000
  Rb2 Rb 0.07737 0.25000 0.14782 1.00000
  Np1 Np 0.58208 0.75000 0.15608 1.00000
  Np2 Np 0.41792 0.25000 0.84392 1.00000
  S1 S 0.45601 0.25000 0.27568 1.00000
  S2 S 0.54399 0.75000 0.72432 1.00000
  S3 S 0.85430 0.75000 0.28740 1.00000
  S4 S 0.14570 0.25000 0.71260 1.00000
  S5 S 0.68271 0.25000 0.01424 1.00000
  S6 S 0.31729 0.75000 0.98576 1.00000
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