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Nd4Ho3ThBi8

Alexandria ALEX

Alex-ID: agm045891076 · Space group: R-3m (#166)

Basic Information

Formula
Nd4Ho3ThBi8
Alex-ID
agm045891076
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
535.00
ų
Cell a
9.1183
Å
Cell b
9.1183
Å
Cell c
9.1183
Å
α angle
59.91
°
β angle
59.91
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Ho3ThBi8
Nd
4.00 · 25.0%
Ho
3.00 · 18.8%
Th
1.00 · 6.3%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.8642
eV/atom
Corrected total energy
-85.1226
eV
Raw total energy
-85.1226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9582
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Nd5ThBi6 Nd3ThBi4 HoBi

Computed at

2025-02-05 16:18:15

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: agm045891076).

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 agm045891076
data_agm045891076
_cell_length_a     9.11831
_cell_length_b     9.11831
_cell_length_c     9.11831
_cell_angle_alpha  59.91127
_cell_angle_beta   59.91127
_cell_angle_gamma  59.91127
_cell_volume       534.99859
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.75648 0.25020 0.25020 1.00000
  Bi2 Bi 0.25020 0.25020 0.75648 1.00000
  Bi3 Bi 0.24662 0.24662 0.24662 1.00000
  Bi4 Bi 0.25020 0.75648 0.25020 1.00000
  Bi5 Bi 0.74980 0.24352 0.74980 1.00000
  Bi6 Bi 0.75338 0.75338 0.75338 1.00000
  Bi7 Bi 0.74980 0.74980 0.24352 1.00000
  Bi8 Bi 0.24352 0.74980 0.74980 1.00000
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