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Nd6ScSe8

Alexandria ALEX

Alex-ID: agm005997111 · Space group: R-3 (#148)

Basic Information

Formula
Nd6ScSe8
Alex-ID
agm005997111
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
397.12
ų
Cell a
7.8359
Å
Cell b
7.8359
Å
Cell c
7.8359
Å
α angle
67.87
°
β angle
67.87
°
γ angle
67.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6ScSe8
Nd
6.00 · 40.0%
Sc
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
-1.7368
eV/atom
Corrected total energy
-88.9419
eV
Raw total energy
-88.9419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_64_spg148

Decomposition

Nd7Se8 Sc5Se6 NdSe

Computed at

2023-08-31 12:20:54.304587

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: agm005997111).

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 agm005997111
data_agm005997111
_cell_length_a     7.83594
_cell_length_b     7.83594
_cell_length_c     7.83594
_cell_angle_alpha  67.87137
_cell_angle_beta   67.87137
_cell_angle_gamma  67.87137
_cell_volume       397.11587
_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 0.08765 0.46720 0.69438 1.00000
  Nd2 Nd 0.30562 0.91235 0.53280 1.00000
  Nd3 Nd 0.53280 0.30562 0.91235 1.00000
  Nd4 Nd 0.46720 0.69438 0.08765 1.00000
  Nd5 Nd 0.69438 0.08765 0.46720 1.00000
  Nd6 Nd 0.91235 0.53280 0.30562 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.17764 0.65383 0.90963 1.00000
  Se2 Se 0.09037 0.82236 0.34617 1.00000
  Se3 Se 0.34617 0.09037 0.82236 1.00000
  Se4 Se 0.67391 0.67391 0.67391 1.00000
  Se5 Se 0.32609 0.32609 0.32609 1.00000
  Se6 Se 0.65383 0.90963 0.17764 1.00000
  Se7 Se 0.90963 0.17764 0.65383 1.00000
  Se8 Se 0.82236 0.34617 0.09037 1.00000
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