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Pm3Nd4ThBi8

Alexandria ALEX

Alex-ID: agm044403399 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pm3Nd4ThBi8
Alex-ID
agm044403399
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
549.65
ų
Cell a
9.1963
Å
Cell b
9.1963
Å
Cell c
9.1963
Å
α angle
59.97
°
β angle
59.97
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd4ThBi8
Pm
3.00 · 18.8%
Nd
4.00 · 25.0%
Th
1.00 · 6.3%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.9097
eV/atom
Corrected total energy
-86.3663
eV
Raw total energy
-86.3663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pm5ThBi6 Nd5ThBi6 Pm3NdBi4

Computed at

2025-02-05 16:18:21

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: agm044403399).

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 agm044403399
data_agm044403399
_cell_length_a     9.19634
_cell_length_b     9.19634
_cell_length_c     9.19634
_cell_angle_alpha  59.97494
_cell_angle_beta   59.97494
_cell_angle_gamma  59.97494
_cell_volume       549.64636
_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
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.74934 0.24941 0.24941 1.00000
  Bi2 Bi 0.24941 0.74934 0.24941 1.00000
  Bi3 Bi 0.25064 0.25064 0.25064 1.00000
  Bi4 Bi 0.24941 0.24941 0.74934 1.00000
  Bi5 Bi 0.75059 0.75059 0.25066 1.00000
  Bi6 Bi 0.74936 0.74936 0.74936 1.00000
  Bi7 Bi 0.75059 0.25066 0.75059 1.00000
  Bi8 Bi 0.25066 0.75059 0.75059 1.00000
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