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Nd8MgBi6

Alexandria ALEX

Alex-ID: agm003698697 · Space group: R-3 (#148)

Basic Information

Formula
Nd8MgBi6
Alex-ID
agm003698697
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
520.64
ų
Cell a
9.5698
Å
Cell b
9.5698
Å
Cell c
8.5802
Å
α angle
56.11
°
β angle
56.11
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8MgBi6
Nd
8.00 · 53.3%
Mg
1.00 · 6.7%
Bi
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1502
eV/atom
Formation energy
-0.6473
eV/atom
Corrected total energy
-72.7687
eV
Raw total energy
-72.7687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
15.4517
Total magnetisation
0.0108
μB

Additional Information

Prototype ID

AB6C8_64_spg148

Decomposition

Nd5Bi3 NdMg3 NdBi

Computed at

2022-04-13 12:30:26.761621

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: agm003698697).

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 agm003698697
data_agm003698697
_cell_length_a     9.56981
_cell_length_b     9.56981
_cell_length_c     8.58017
_cell_angle_alpha  56.10514
_cell_angle_beta   56.10514
_cell_angle_gamma  60.00000
_cell_volume       520.63898
_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 0.62668 0.19123 0.27974 1.00000
  Nd2 Nd 0.80877 0.09765 0.72026 1.00000
  Nd3 Nd 0.09765 0.37332 0.72026 1.00000
  Nd4 Nd 0.66845 0.66845 0.99465 1.00000
  Nd5 Nd 0.33155 0.33155 0.00535 1.00000
  Nd6 Nd 0.90235 0.62668 0.27974 1.00000
  Nd7 Nd 0.19123 0.90235 0.27974 1.00000
  Nd8 Nd 0.37332 0.80877 0.72026 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.44844 0.07363 0.77253 1.00000
  Bi2 Bi 0.92637 0.29460 0.22747 1.00000
  Bi3 Bi 0.29460 0.55156 0.22747 1.00000
  Bi4 Bi 0.70540 0.44844 0.77253 1.00000
  Bi5 Bi 0.07363 0.70540 0.77253 1.00000
  Bi6 Bi 0.55156 0.92637 0.22747 1.00000
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