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PrNd7Bi8

Alexandria ALEX

Alex-ID: agm050181245 · Space group: Fm-3m (#225)

Basic Information

Formula
PrNd7Bi8
Alex-ID
agm050181245
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
555.71
ų
Cell a
9.2283
Å
Cell b
9.2283
Å
Cell c
9.2283
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd7Bi8
Pr
1.00 · 6.3%
Nd
7.00 · 43.8%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.9488
eV/atom
Corrected total energy
-84.4183
eV
Raw total energy
-84.4183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

PrNd3Bi4 NdBi

Computed at

2025-01-25 01:16:09

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: agm050181245).

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 agm050181245
data_agm050181245
_cell_length_a     9.22829
_cell_length_b     9.22829
_cell_length_c     9.22829
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       555.70984
_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
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Nd5 Nd 0.00000 0.50000 0.00000 1.00000
  Nd6 Nd 0.50000 0.50000 0.00000 1.00000
  Nd7 Nd 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.24932 0.24932 0.75068 1.00000
  Bi2 Bi 0.75068 0.24932 0.75068 1.00000
  Bi3 Bi 0.75000 0.75000 0.75000 1.00000
  Bi4 Bi 0.75068 0.24932 0.24932 1.00000
  Bi5 Bi 0.24932 0.75068 0.75068 1.00000
  Bi6 Bi 0.25000 0.25000 0.25000 1.00000
  Bi7 Bi 0.24932 0.75068 0.24932 1.00000
  Bi8 Bi 0.75068 0.75068 0.24932 1.00000
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