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Nd8GeBi6

Alexandria ALEX

Alex-ID: agm072323973 · Space group: R-3 (#148)

Basic Information

Formula
Nd8GeBi6
Alex-ID
agm072323973
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
514.22
ų
Cell a
8.5042
Å
Cell b
8.5042
Å
Cell c
8.5042
Å
α angle
68.66
°
β angle
68.66
°
γ angle
68.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8GeBi6
Nd
8.00 · 53.3%
Ge
1.00 · 6.7%
Bi
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-0.8271
eV/atom
Corrected total energy
-78.4881
eV
Raw total energy
-78.4881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
10.1215
Total magnetisation
-0.0032
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Nd5(GeBi)2 Nd5Bi3 NdBi

Computed at

2024-10-06 07:55:05.806583

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: agm072323973).

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 agm072323973
data_agm072323973
_cell_length_a     8.50419
_cell_length_b     8.50419
_cell_length_c     8.50419
_cell_angle_alpha  68.65670
_cell_angle_beta   68.65670
_cell_angle_gamma  68.65670
_cell_volume       514.21768
_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 0.33542 0.33542 0.33542 1.00000
  Nd2 Nd 0.66458 0.66458 0.66458 1.00000
  Nd3 Nd 0.82523 0.09021 0.33970 1.00000
  Nd4 Nd 0.33970 0.82523 0.09021 1.00000
  Nd5 Nd 0.09021 0.33970 0.82523 1.00000
  Nd6 Nd 0.17477 0.90979 0.66030 1.00000
  Nd7 Nd 0.66030 0.17477 0.90979 1.00000
  Nd8 Nd 0.90979 0.66030 0.17477 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.07408 0.69382 0.47239 1.00000
  Bi2 Bi 0.47239 0.07408 0.69382 1.00000
  Bi3 Bi 0.69382 0.47239 0.07408 1.00000
  Bi4 Bi 0.92592 0.30618 0.52761 1.00000
  Bi5 Bi 0.52761 0.92592 0.30618 1.00000
  Bi6 Bi 0.30618 0.52761 0.92592 1.00000
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