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Nd5ScS6

Alexandria ALEX

Alex-ID: agm006124368 · Space group: C2/m (#12)

Basic Information

Formula
Nd5ScS6
Alex-ID
agm006124368
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.94
ų
Cell a
6.9491
Å
Cell b
6.9491
Å
Cell c
6.9564
Å
α angle
99.60
°
β angle
99.60
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5ScS6
Sc
1.00 · 8.3%
S
6.00 · 50.0%
Nd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-2.3072
eV/atom
Corrected total energy
-82.6442
eV
Raw total energy
-78.6635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
5.4420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_185_spg12

Decomposition

ScS NdS

Computed at

2023-09-09 19:13:28.409657

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: agm006124368).

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 agm006124368
data_agm006124368
_cell_length_a     6.94913
_cell_length_b     6.94913
_cell_length_c     6.95645
_cell_angle_alpha  99.60472
_cell_angle_beta   99.60472
_cell_angle_gamma  120.09279
_cell_volume       273.94221
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  S1 S 0.39478 0.07843 0.23711 1.00000
  S2 S 0.92157 0.60522 0.76289 1.00000
  S3 S 0.23459 0.23459 0.75659 1.00000
  S4 S 0.76541 0.76541 0.24341 1.00000
  S5 S 0.07843 0.39478 0.23711 1.00000
  S6 S 0.60522 0.92157 0.76289 1.00000
  Nd1 Nd 0.82702 0.17298 0.50000 1.00000
  Nd2 Nd 0.66655 0.33345 1.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Nd4 Nd 0.33345 0.66655 0.00000 1.00000
  Nd5 Nd 0.17298 0.82702 0.50000 1.00000
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