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Nd2SnS5

Alexandria ALEX

Alex-ID: agm003220195 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Nd2SnS5
Alex-ID
agm003220195
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
356.97
ų
Cell a
3.9393
Å
Cell b
7.8911
Å
Cell c
11.4835
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2SnS5
Nd
4.00 · 25.0%
Sn
2.00 · 12.5%
S
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8499
eV/atom
Corrected total energy
-97.9675
eV
Raw total energy
-91.3329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0395
eV
DOS at Fermi level
2.6629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_139_spg55

Decomposition

Nd2SnS5

Computed at

2021-12-06 21:37:30.553370

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: agm003220195).

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 agm003220195
data_agm003220195
_cell_length_a     3.93928
_cell_length_b     7.89109
_cell_length_c     11.48348
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       356.96609
_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 0.50000 0.45582 0.17231 1.00000
  Nd2 Nd 0.50000 0.04418 0.67231 1.00000
  Nd3 Nd 0.50000 0.95582 0.32769 1.00000
  Nd4 Nd 0.50000 0.54418 0.82769 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  S1 S 0.50000 0.17585 0.91314 1.00000
  S2 S 0.00000 0.66547 0.30347 1.00000
  S3 S 0.50000 0.82415 0.08686 1.00000
  S4 S 0.00000 0.83453 0.80347 1.00000
  S5 S 0.50000 0.32415 0.41314 1.00000
  S6 S 0.00000 0.16547 0.19653 1.00000
  S7 S 0.00000 0.33453 0.69653 1.00000
  S8 S 0.50000 0.67585 0.58686 1.00000
  S9 S 0.00000 0.00000 0.50000 1.00000
  S10 S 0.00000 0.50000 0.00000 1.00000
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