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Nd2Sm3S4

Alexandria ALEX

Alex-ID: agm005689149 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm3S4
Alex-ID
agm005689149
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.46
ų
Cell a
4.0123
Å
Cell b
6.9523
Å
Cell c
8.9467
Å
α angle
74.66
°
β angle
77.04
°
γ angle
73.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm3S4
Nd
2.00 · 22.2%
Sm
3.00 · 33.3%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-2.0753
eV/atom
Corrected total energy
-58.9032
eV
Raw total energy
-56.2494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Nd2SmS3 NdSm4S5 Sm

Computed at

2023-06-29 01:49:28.511526

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: agm005689149).

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 agm005689149
data_agm005689149
_cell_length_a     4.01231
_cell_length_b     6.95226
_cell_length_c     8.94665
_cell_angle_alpha  74.66098
_cell_angle_beta   77.04207
_cell_angle_gamma  73.22812
_cell_volume       227.46026
_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 0.60095 0.19573 0.60236 1.00000
  Nd2 Nd 0.39905 0.80427 0.39764 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.20356 0.39509 0.19778 1.00000
  Sm3 Sm 0.79644 0.60491 0.80222 1.00000
  S1 S 0.79958 0.10209 0.29875 1.00000
  S2 S 0.20042 0.89791 0.70125 1.00000
  S3 S 0.39788 0.30232 0.90193 1.00000
  S4 S 0.60212 0.69768 0.09807 1.00000
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