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Nd4SeS3

Alexandria ALEX

Alex-ID: agm077645282 · Space group: C2/m (#12)

Basic Information

Formula
Nd4SeS3
Alex-ID
agm077645282
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.38
ų
Cell a
7.1239
Å
Cell b
7.1239
Å
Cell c
7.1761
Å
α angle
79.81
°
β angle
100.19
°
γ angle
146.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4SeS3
Nd
4.00 · 50.0%
Se
1.00 · 12.5%
S
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-2.2250
eV/atom
Corrected total energy
-52.7623
eV
Raw total energy
-50.7720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
3.3862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_54_spg1

Decomposition

Nd5SeS4 Nd2SeS

Computed at

2025-01-10 05:43:21

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: agm077645282).

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 agm077645282
data_agm077645282
_cell_length_a     7.12392
_cell_length_b     7.12392
_cell_length_c     7.17613
_cell_angle_alpha  79.80991
_cell_angle_beta   100.19009
_cell_angle_gamma  146.72555
_cell_volume       196.37762
_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 0.87073 0.12927 0.61413 1.00000
  Nd2 Nd 0.12927 0.87073 0.38587 1.00000
  Nd3 Nd 0.36781 0.63219 0.13257 1.00000
  Nd4 Nd 0.63219 0.36781 0.86743 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  S1 S 0.25466 0.74534 0.75233 1.00000
  S2 S 0.74534 0.25466 0.24767 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
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