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Rb3Pm(NpS3)2

Alexandria ALEX

Alex-ID: agm034304595 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Pm(NpS3)2
Alex-ID
agm034304595
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.81
ų
Cell a
9.9669
Å
Cell b
9.9669
Å
Cell c
9.0584
Å
α angle
70.28
°
β angle
109.72
°
γ angle
155.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Pm(NpS3)2
Rb
3.00 · 25.0%
Pm
1.00 · 8.3%
Np
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-1.8456
eV/atom
Corrected total energy
-80.4472
eV
Raw total energy
-76.4665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
22.5829
Total magnetisation
8.0004
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

RbPmS2 RbNpS2

Computed at

2025-04-01 21:55:21

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: agm034304595).

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 agm034304595
data_agm034304595
_cell_length_a     9.96686
_cell_length_b     9.96686
_cell_length_c     9.05835
_cell_angle_alpha  70.27973
_cell_angle_beta   109.72027
_cell_angle_gamma  155.97953
_cell_volume       343.80576
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.83436 0.16564 0.16788 1.00000
  Rb3 Rb 0.16564 0.83436 0.83212 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.83220 0.16780 0.66610 1.00000
  Np2 Np 0.16780 0.83220 0.33390 1.00000
  S1 S 0.34387 0.65613 0.88176 1.00000
  S2 S 0.68012 0.31988 0.54800 1.00000
  S3 S 0.65613 0.34387 0.11824 1.00000
  S4 S 0.01381 0.98619 0.22379 1.00000
  S5 S 0.98619 0.01381 0.77621 1.00000
  S6 S 0.31988 0.68012 0.45200 1.00000
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