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Nd2SnS4

Alexandria ALEX

Alex-ID: agm003446971 · Space group: P2_1/m (#11)

Basic Information

Formula
Nd2SnS4
Alex-ID
agm003446971
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
459.84
ų
Cell a
8.7301
Å
Cell b
7.1683
Å
Cell c
7.5429
Å
α angle
90.00
°
β angle
103.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2SnS4
Nd
4.00 · 28.6%
Sn
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1821
eV/atom
Formation energy
-1.7980
eV/atom
Corrected total energy
-85.2862
eV
Raw total energy
-79.9785
eV

Electronic Structure

Indirect band gap
1.1030
eV
Direct band gap
1.1134
eV
DOS at Fermi level
-0.0078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1203_spg11

Decomposition

SnS Nd2S3

Computed at

2022-02-20 00:38:34.048926

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: agm003446971).

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 agm003446971
data_agm003446971
_cell_length_a     8.73011
_cell_length_b     7.16829
_cell_length_c     7.54290
_cell_angle_alpha  90.00000
_cell_angle_beta   103.04907
_cell_angle_gamma  90.00000
_cell_volume       459.84496
_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
  Nd1 Nd 0.62988 0.75000 0.03430 1.00000
  Nd2 Nd 0.37012 0.25000 0.96570 1.00000
  Nd3 Nd 0.36450 0.25000 0.46553 1.00000
  Nd4 Nd 0.63550 0.75000 0.53447 1.00000
  Sn1 Sn 0.08055 0.75000 0.16434 1.00000
  Sn2 Sn 0.91945 0.25000 0.83566 1.00000
  S1 S 0.49022 0.50458 0.25065 1.00000
  S2 S 0.88547 0.75000 0.85619 1.00000
  S3 S 0.11453 0.25000 0.14381 1.00000
  S4 S 0.49022 0.99542 0.25065 1.00000
  S5 S 0.12618 0.25000 0.65618 1.00000
  S6 S 0.50978 0.00458 0.74935 1.00000
  S7 S 0.50978 0.49542 0.74935 1.00000
  S8 S 0.87382 0.75000 0.34382 1.00000
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