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Pr2Tm3Bi5

Alexandria ALEX

Alex-ID: agm040245372 · Space group: R-3m (#166)

Basic Information

Formula
Pr2Tm3Bi5
Alex-ID
agm040245372
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
326.13
ų
Cell a
18.5238
Å
Cell b
18.5238
Å
Cell c
18.5238
Å
α angle
14.05
°
β angle
14.05
°
γ angle
14.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Tm3Bi5
Pr
2.00 · 20.0%
Tm
3.00 · 30.0%
Bi
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.8423
eV/atom
Corrected total energy
-50.8098
eV
Raw total energy
-50.8098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1207
eV
DOS at Fermi level
1.7385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_434_spg12

Decomposition

TmBi PrBi

Computed at

2025-02-03 01:08:47

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: agm040245372).

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 agm040245372
data_agm040245372
_cell_length_a     18.52378
_cell_length_b     18.52378
_cell_length_c     18.52378
_cell_angle_alpha  14.05194
_cell_angle_beta   14.05194
_cell_angle_gamma  14.05194
_cell_volume       326.13181
_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 0.09949 0.09949 0.09949 1.00000
  Pr2 Pr 0.90051 0.90051 0.90051 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.69883 0.69883 0.69883 1.00000
  Tm3 Tm 0.30117 0.30117 0.30117 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.19835 0.19835 0.19835 1.00000
  Bi3 Bi 0.80165 0.80165 0.80165 1.00000
  Bi4 Bi 0.39720 0.39720 0.39720 1.00000
  Bi5 Bi 0.60280 0.60280 0.60280 1.00000
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