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Pm5Pr2Bi5

Alexandria ALEX

Alex-ID: agm003374850 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Pr2Bi5
Alex-ID
agm003374850
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.08
ų
Cell a
4.5370
Å
Cell b
7.7636
Å
Cell c
13.2642
Å
α angle
107.14
°
β angle
90.00
°
γ angle
106.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Pr2Bi5
Pm
5.00 · 41.7%
Pr
2.00 · 16.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1623
eV/atom
Formation energy
-0.6721
eV/atom
Corrected total energy
-60.7911
eV
Raw total energy
-60.7911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
10.2026
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B5C5_55_spg12

Decomposition

Pm5Bi3 PmPr3Bi4 Pm2(PrBi)3

Computed at

2022-02-08 20:43:06.970165

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: agm003374850).

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 agm003374850
data_agm003374850
_cell_length_a     4.53697
_cell_length_b     7.76359
_cell_length_c     13.26417
_cell_angle_alpha  107.13773
_cell_angle_beta   90.00000
_cell_angle_gamma  106.98943
_cell_volume       425.07785
_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 0.65941 0.31882 0.03892 1.00000
  Pm3 Pm 0.72255 0.44510 0.34263 1.00000
  Pm4 Pm 0.27745 0.55490 0.65737 1.00000
  Pm5 Pm 0.34059 0.68118 0.96108 1.00000
  Pr1 Pr 0.03898 0.07795 0.78074 1.00000
  Pr2 Pr 0.96102 0.92205 0.21926 1.00000
  Bi1 Bi 0.12326 0.24653 0.43754 1.00000
  Bi2 Bi 0.69844 0.39688 0.79601 1.00000
  Bi3 Bi 0.30156 0.60312 0.20399 1.00000
  Bi4 Bi 0.87674 0.75347 0.56246 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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