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Cs2NpSnS5

Alexandria ALEX

Alex-ID: agm005155394 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2NpSnS5
Alex-ID
agm005155394
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
629.09
ų
Cell a
4.1703
Å
Cell b
10.2568
Å
Cell c
15.0208
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NpSnS5
Cs
4.00 · 22.2%
Np
2.00 · 11.1%
Sn
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-1.3560
eV/atom
Corrected total energy
-102.9947
eV
Raw total energy
-96.3601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
17.5882
Total magnetisation
5.6567
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Cs2SnS3 Cs(NpS2)4 CsSnS3

Computed at

2023-01-19 13:53:15.687162

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: agm005155394).

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 agm005155394
data_agm005155394
_cell_length_a     4.17034
_cell_length_b     10.25685
_cell_length_c     15.02084
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.72974
_cell_volume       629.09280
_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 0.86284 0.72568 0.82125 1.00000
  Cs2 Cs 0.11863 0.23726 0.67628 1.00000
  Cs3 Cs 0.13716 0.27432 0.32125 1.00000
  Cs4 Cs 0.88137 0.76274 0.17628 1.00000
  Np1 Np 0.79617 0.59233 0.52890 1.00000
  Np2 Np 0.20383 0.40767 0.02890 1.00000
  Sn1 Sn 0.56299 0.12599 0.92836 1.00000
  Sn2 Sn 0.43701 0.87401 0.42836 1.00000
  S1 S 0.32498 0.64997 0.00445 1.00000
  S2 S 0.68507 0.37013 0.90349 1.00000
  S3 S 0.50346 0.00691 0.79558 1.00000
  S4 S 0.29735 0.59470 0.63845 1.00000
  S5 S 0.94155 0.88310 0.52721 1.00000
  S6 S 0.67502 0.35003 0.50445 1.00000
  S7 S 0.31493 0.62987 0.40349 1.00000
  S8 S 0.49654 0.99309 0.29558 1.00000
  S9 S 0.70265 0.40530 0.13845 1.00000
  S10 S 0.05845 0.11690 0.02721 1.00000
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