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Pr4Er3ThBi8

Alexandria ALEX

Alex-ID: agm045390163 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr4Er3ThBi8
Alex-ID
agm045390163
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
538.93
ų
Cell a
9.1403
Å
Cell b
9.1403
Å
Cell c
9.1403
Å
α angle
59.92
°
β angle
59.92
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Er3ThBi8
Pr
4.00 · 25.0%
Er
3.00 · 18.8%
Th
1.00 · 6.3%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.8588
eV/atom
Corrected total energy
-85.0360
eV
Raw total energy
-85.0360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Pr5ThBi6 Pr3ThBi4 ErBi

Computed at

2025-02-26 00:02:43

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: agm045390163).

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 agm045390163
data_agm045390163
_cell_length_a     9.14027
_cell_length_b     9.14027
_cell_length_c     9.14027
_cell_angle_alpha  59.91542
_cell_angle_beta   59.91542
_cell_angle_gamma  59.91542
_cell_volume       538.92520
_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
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.74218 0.24911 0.24911 1.00000
  Bi2 Bi 0.24911 0.74218 0.24911 1.00000
  Bi3 Bi 0.25440 0.25440 0.25440 1.00000
  Bi4 Bi 0.24911 0.24911 0.74218 1.00000
  Bi5 Bi 0.75089 0.75089 0.25782 1.00000
  Bi6 Bi 0.74560 0.74560 0.74560 1.00000
  Bi7 Bi 0.75089 0.25782 0.75089 1.00000
  Bi8 Bi 0.25782 0.75089 0.75089 1.00000
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