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Nd2Si2S7

Alexandria ALEX

Alex-ID: agm003325762 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Si2S7
Alex-ID
agm003325762
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.66
ų
Cell a
5.9237
Å
Cell b
7.1104
Å
Cell c
7.1104
Å
α angle
101.81
°
β angle
96.98
°
γ angle
96.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Si2S7
Nd
2.00 · 18.2%
Si
2.00 · 18.2%
S
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1955
eV/atom
Formation energy
-1.5635
eV/atom
Corrected total energy
-66.4811
eV
Raw total energy
-61.8369
eV

Electronic Structure

Indirect band gap
1.3441
eV
Direct band gap
1.7151
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_6_spg12

Decomposition

Nd4(SiS4)3 SiS2

Computed at

2022-01-22 13:23:18.489997

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: agm003325762).

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 agm003325762
data_agm003325762
_cell_length_a     5.92372
_cell_length_b     7.11035
_cell_length_c     7.11035
_cell_angle_alpha  101.80962
_cell_angle_beta   96.97500
_cell_angle_gamma  96.97500
_cell_volume       287.66038
_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 0.29767 0.70233 1.00000
  Nd2 Nd 0.50000 0.70233 0.29767 1.00000
  Si1 Si 0.08314 0.77524 0.77524 1.00000
  Si2 Si 0.91686 0.22476 0.22476 1.00000
  S1 S 0.26912 0.58948 0.91258 1.00000
  S2 S 0.73088 0.08742 0.41052 1.00000
  S3 S 0.73088 0.41052 0.08742 1.00000
  S4 S 0.26912 0.91258 0.58948 1.00000
  S5 S 0.22521 0.38984 0.38984 1.00000
  S6 S 0.00000 0.00000 0.00000 1.00000
  S7 S 0.77479 0.61016 0.61016 1.00000
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