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RbNpCoS4

Alexandria ALEX

Alex-ID: agm005054005 · Space group: P2_1/m (#11)

Basic Information

Formula
RbNpCoS4
Alex-ID
agm005054005
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
333.81
ų
Cell a
6.3382
Å
Cell b
6.0240
Å
Cell c
9.1824
Å
α angle
90.00
°
β angle
107.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNpCoS4
Rb
2.00 · 14.3%
Np
2.00 · 14.3%
Co
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
-1.2934
eV/atom
Corrected total energy
-93.1916
eV
Raw total energy
-87.8840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
19.8296
Total magnetisation
8.6582
μB

Additional Information

Prototype ID

ABCD4_561_spg11

Decomposition

RbNpS3 Co3S4 Co9S8

Computed at

2022-07-16 14:13:50.405146

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: agm005054005).

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 agm005054005
data_agm005054005
_cell_length_a     6.33817
_cell_length_b     6.02403
_cell_length_c     9.18241
_cell_angle_alpha  90.00000
_cell_angle_beta   107.80352
_cell_angle_gamma  90.00000
_cell_volume       333.80674
_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 0.74066 0.75000 0.94388 1.00000
  Rb2 Rb 0.25934 0.25000 0.05612 1.00000
  Np1 Np 0.75411 0.75000 0.45030 1.00000
  Np2 Np 0.24589 0.25000 0.54970 1.00000
  Co1 Co 0.22496 0.75000 0.33610 1.00000
  Co2 Co 0.77504 0.25000 0.66390 1.00000
  S1 S 0.01832 0.50881 0.69843 1.00000
  S2 S 0.98168 0.00881 0.30157 1.00000
  S3 S 0.98168 0.49119 0.30157 1.00000
  S4 S 0.01832 0.99119 0.69843 1.00000
  S5 S 0.43482 0.75000 0.18874 1.00000
  S6 S 0.56518 0.25000 0.81126 1.00000
  S7 S 0.42077 0.75000 0.57364 1.00000
  S8 S 0.57923 0.25000 0.42636 1.00000
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