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Nd8GaSe6

Alexandria ALEX

Alex-ID: agm006018548 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Nd8GaSe6
Alex-ID
agm006018548
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
431.31
ų
Cell a
4.2327
Å
Cell b
10.8472
Å
Cell c
10.8472
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8GaSe6
Nd
8.00 · 53.3%
Ga
1.00 · 6.7%
Se
6.00 · 40.0%

Energy & Stability

Energy above hull
0.2316
eV/atom
Formation energy
-1.3407
eV/atom
Corrected total energy
-82.2620
eV
Raw total energy
-82.2620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6601
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB6C8_81_spg147

Decomposition

Nd8GaSe7 Nd4GaSe3 Nd

Computed at

2023-08-31 03:52:07.936056

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: agm006018548).

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 agm006018548
data_agm006018548
_cell_length_a     4.23269
_cell_length_b     10.84722
_cell_length_c     10.84722
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       431.30504
_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 0.74786 0.96563 0.28505 1.00000
  Nd2 Nd 0.74786 0.71495 0.68058 1.00000
  Nd3 Nd 0.74786 0.31942 0.03437 1.00000
  Nd4 Nd 0.25214 0.03437 0.71495 1.00000
  Nd5 Nd 0.25214 0.28505 0.31942 1.00000
  Nd6 Nd 0.25214 0.68058 0.96563 1.00000
  Nd7 Nd 0.74941 0.33333 0.66667 1.00000
  Nd8 Nd 0.25059 0.66667 0.33333 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.74932 0.64749 0.13047 1.00000
  Se2 Se 0.74932 0.86953 0.51702 1.00000
  Se3 Se 0.74932 0.48298 0.35251 1.00000
  Se4 Se 0.25068 0.35251 0.86953 1.00000
  Se5 Se 0.25068 0.13047 0.48298 1.00000
  Se6 Se 0.25068 0.51702 0.64749 1.00000
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