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Nd6MgSe8

Alexandria ALEX

Alex-ID: agm005997164 · Space group: R-3 (#148)

Basic Information

Formula
Nd6MgSe8
Alex-ID
agm005997164
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
396.92
ų
Cell a
7.8235
Å
Cell b
7.8235
Å
Cell c
7.8235
Å
α angle
68.13
°
β angle
68.13
°
γ angle
68.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6MgSe8
Nd
6.00 · 40.0%
Mg
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0968
eV/atom
Formation energy
-1.6963
eV/atom
Corrected total energy
-83.5977
eV
Raw total energy
-83.5977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_64_spg148

Decomposition

Nd7Se8 Nd5Se6 MgSe

Computed at

2023-08-31 07:45:24.472431

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: agm005997164).

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 agm005997164
data_agm005997164
_cell_length_a     7.82353
_cell_length_b     7.82353
_cell_length_c     7.82353
_cell_angle_alpha  68.12774
_cell_angle_beta   68.12774
_cell_angle_gamma  68.12774
_cell_volume       396.91911
_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 0.08696 0.46640 0.69136 1.00000
  Nd2 Nd 0.30864 0.91304 0.53360 1.00000
  Nd3 Nd 0.53360 0.30864 0.91304 1.00000
  Nd4 Nd 0.46640 0.69136 0.08696 1.00000
  Nd5 Nd 0.69136 0.08696 0.46640 1.00000
  Nd6 Nd 0.91304 0.53360 0.30864 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.17711 0.65236 0.90935 1.00000
  Se2 Se 0.09065 0.82289 0.34764 1.00000
  Se3 Se 0.34764 0.09065 0.82289 1.00000
  Se4 Se 0.67369 0.67369 0.67369 1.00000
  Se5 Se 0.32631 0.32631 0.32631 1.00000
  Se6 Se 0.65236 0.90935 0.17711 1.00000
  Se7 Se 0.90935 0.17711 0.65236 1.00000
  Se8 Se 0.82289 0.34764 0.09065 1.00000
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