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Nd3Sm2S5

Alexandria ALEX

Alex-ID: agm036638727 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Sm2S5
Alex-ID
agm036638727
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.95
ų
Cell a
7.0212
Å
Cell b
7.0212
Å
Cell c
9.9438
Å
α angle
61.65
°
β angle
118.35
°
γ angle
146.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm2S5
Nd
3.00 · 30.0%
Sm
2.00 · 20.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-2.3594
eV/atom
Corrected total energy
-67.9958
eV
Raw total energy
-64.6785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_199_spg12

Decomposition

Nd2SmS3 NdSm4S5

Computed at

2025-01-25 06:38:26

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: agm036638727).

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 agm036638727
data_agm036638727
_cell_length_a     7.02118
_cell_length_b     7.02118
_cell_length_c     9.94378
_cell_angle_alpha  61.64738
_cell_angle_beta   118.35262
_cell_angle_gamma  146.66524
_cell_volume       233.94978
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.39980 0.60020 0.60157 1.00000
  Nd3 Nd 0.60020 0.39980 0.39843 1.00000
  Sm1 Sm 0.19916 0.80084 0.79904 1.00000
  Sm2 Sm 0.80084 0.19916 0.20096 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
  S2 S 0.39659 0.60341 0.09843 1.00000
  S3 S 0.60341 0.39659 0.90157 1.00000
  S4 S 0.79777 0.20223 0.70148 1.00000
  S5 S 0.20223 0.79777 0.29852 1.00000
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