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Pr4Y3TmBi8

Alexandria ALEX

Alex-ID: agm060169701 · Space group: R-3m (#166)

Basic Information

Formula
Pr4Y3TmBi8
Alex-ID
agm060169701
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
535.63
ų
Cell a
9.1073
Å
Cell b
9.1073
Å
Cell c
9.1073
Å
α angle
60.12
°
β angle
60.12
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Y3TmBi8
Pr
4.00 · 25.0%
Y
3.00 · 18.8%
Tm
1.00 · 6.3%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.9091
eV/atom
Corrected total energy
-88.5900
eV
Raw total energy
-88.5900
eV

Electronic Structure

Indirect band gap
0.0261
eV
Direct band gap
0.0261
eV
DOS at Fermi level
2.7459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Y3TmBi4 PrBi

Computed at

2025-02-06 18:58:56

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: agm060169701).

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 agm060169701
data_agm060169701
_cell_length_a     9.10735
_cell_length_b     9.10735
_cell_length_c     9.10735
_cell_angle_alpha  60.12263
_cell_angle_beta   60.12263
_cell_angle_gamma  60.12263
_cell_volume       535.63104
_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
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.74795 0.24535 0.24535 1.00000
  Bi2 Bi 0.24535 0.74795 0.24535 1.00000
  Bi3 Bi 0.25333 0.25333 0.25333 1.00000
  Bi4 Bi 0.24535 0.24535 0.74795 1.00000
  Bi5 Bi 0.75465 0.75465 0.25205 1.00000
  Bi6 Bi 0.74667 0.74667 0.74667 1.00000
  Bi7 Bi 0.75465 0.25205 0.75465 1.00000
  Bi8 Bi 0.25205 0.75465 0.75465 1.00000
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