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CsNpS2O

Alexandria ALEX

Alex-ID: agm005000893 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsNpS2O
Alex-ID
agm005000893
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
298.18
ų
Cell a
4.1033
Å
Cell b
8.1683
Å
Cell c
9.2972
Å
α angle
106.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNpS2O
Cs
2.00 · 20.0%
Np
2.00 · 20.0%
S
4.00 · 40.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-2.1254
eV/atom
Corrected total energy
-75.2747
eV
Raw total energy
-71.2162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
11.5958
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD2_1570_spg11

Decomposition

Cs2NpS4 NpO2

Computed at

2022-07-05 00:23:54.254810

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: agm005000893).

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 agm005000893
data_agm005000893
_cell_length_a     4.10328
_cell_length_b     8.16826
_cell_length_c     9.29724
_cell_angle_alpha  106.88313
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.18206
_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 0.25000 0.69396 0.31539 1.00000
  Cs2 Cs 0.75000 0.30604 0.68461 1.00000
  Np1 Np 0.25000 0.82586 0.83492 1.00000
  Np2 Np 0.75000 0.17414 0.16508 1.00000
  S1 S 0.75000 0.84534 0.65858 1.00000
  S2 S 0.75000 0.83590 0.03736 1.00000
  S3 S 0.25000 0.15466 0.34142 1.00000
  S4 S 0.25000 0.16410 0.96264 1.00000
  O1 O 0.25000 0.58823 0.77759 1.00000
  O2 O 0.75000 0.41177 0.22241 1.00000
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