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Nd6LuS8

Alexandria ALEX

Alex-ID: agm078235264 · Space group: Fm-3m (#225)

Basic Information

Formula
Nd6LuS8
Alex-ID
agm078235264
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
375.43
ų
Cell a
8.0974
Å
Cell b
8.0974
Å
Cell c
8.0974
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6LuS8
Nd
6.00 · 40.0%
Lu
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3992
eV/atom
Corrected total energy
-102.1630
eV
Raw total energy
-96.8553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5918
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_4_spg225

Decomposition

Nd6LuS8

Computed at

2025-01-10 08:28:00

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: agm078235264).

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 agm078235264
data_agm078235264
_cell_length_a     8.09745
_cell_length_b     8.09745
_cell_length_c     8.09745
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       375.43055
_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 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Nd4 Nd 0.00000 0.50000 0.00000 1.00000
  Nd5 Nd 0.50000 0.50000 0.00000 1.00000
  Nd6 Nd 0.00000 0.00000 0.50000 1.00000
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  S1 S 0.23806 0.23806 0.76194 1.00000
  S2 S 0.76194 0.76194 0.23806 1.00000
  S3 S 0.76194 0.23806 0.23806 1.00000
  S4 S 0.23806 0.76194 0.76194 1.00000
  S5 S 0.23806 0.76194 0.23806 1.00000
  S6 S 0.76194 0.23806 0.76194 1.00000
  S7 S 0.25000 0.25000 0.25000 1.00000
  S8 S 0.75000 0.75000 0.75000 1.00000
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