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Rb2BaNpS4

Alexandria ALEX

Alex-ID: agm004860187 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Rb2BaNpS4
Alex-ID
agm004860187
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
253.49
ų
Cell a
4.3028
Å
Cell b
8.0616
Å
Cell c
7.6899
Å
α angle
71.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BaNpS4
Rb
2.00 · 25.0%
Ba
1.00 · 12.5%
Np
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-1.8057
eV/atom
Corrected total energy
-47.7542
eV
Raw total energy
-45.1004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
10.7900
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Rb2NpS3 BaS

Computed at

2023-01-30 23:24:21.091468

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: agm004860187).

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 agm004860187
data_agm004860187
_cell_length_a     4.30281
_cell_length_b     8.06157
_cell_length_c     7.68988
_cell_angle_alpha  71.86397
_cell_angle_beta   89.99974
_cell_angle_gamma  89.99970
_cell_volume       253.49029
_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 1.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Ba1 Ba 0.50000 0.50000 1.00000 1.00000
  Np1 Np 0.00000 0.49999 0.50000 1.00000
  S1 S 0.00000 0.69930 0.72066 1.00000
  S2 S 1.00000 0.30070 0.27933 1.00000
  S3 S 0.50000 0.69066 0.29986 1.00000
  S4 S 0.50000 0.30934 0.70013 1.00000
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