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Cs3Nd2SnS6

Alexandria ALEX

Alex-ID: agm004635290 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Nd2SnS6
Alex-ID
agm004635290
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.56
ų
Cell a
7.3047
Å
Cell b
7.3047
Å
Cell c
8.4217
Å
α angle
98.31
°
β angle
98.31
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Nd2SnS6
Cs
3.00 · 25.0%
Nd
2.00 · 16.7%
Sn
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
-1.7439
eV/atom
Corrected total energy
-61.8086
eV
Raw total energy
-57.8279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4590
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

CsSnS2 CsNdS2

Computed at

2022-06-30 04:28:42.363180

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: agm004635290).

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 agm004635290
data_agm004635290
_cell_length_a     7.30468
_cell_length_b     7.30468
_cell_length_c     8.42175
_cell_angle_alpha  98.30914
_cell_angle_beta   98.30914
_cell_angle_gamma  119.99820
_cell_volume       372.56449
_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 0.16703 0.83297 0.50000 1.00000
  Cs2 Cs 0.83297 0.16703 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.33334 0.66666 0.00000 1.00000
  Nd2 Nd 0.66666 0.33334 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.93849 0.61214 0.81547 1.00000
  S2 S 0.73529 0.73529 0.18513 1.00000
  S3 S 0.06151 0.38786 0.18453 1.00000
  S4 S 0.61214 0.93849 0.81547 1.00000
  S5 S 0.26471 0.26471 0.81487 1.00000
  S6 S 0.38786 0.06151 0.18453 1.00000
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