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Pm2Pr5Bi4

Alexandria ALEX

Alex-ID: agm003363802 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pr5Bi4
Alex-ID
agm003363802
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.87
ų
Cell a
3.5760
Å
Cell b
8.5456
Å
Cell c
15.2602
Å
α angle
122.41
°
β angle
96.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr5Bi4
Pm
2.00 · 18.2%
Pr
5.00 · 45.5%
Bi
4.00 · 36.4%

Energy & Stability

Energy above hull
0.5340
eV/atom
Formation energy
-0.2228
eV/atom
Corrected total energy
-51.3956
eV
Raw total energy
-51.3956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7905
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B4C5_176_spg12

Decomposition

Pm2(PrBi)3 Pm2Pr Pr5Bi3

Computed at

2022-02-05 12:51:35.730562

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: agm003363802).

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 agm003363802
data_agm003363802
_cell_length_a     3.57599
_cell_length_b     8.54557
_cell_length_c     15.26019
_cell_angle_alpha  122.41249
_cell_angle_beta   96.72864
_cell_angle_gamma  90.00000
_cell_volume       389.87392
_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 0.73353 0.64447 0.46707 1.00000
  Pm2 Pm 0.26647 0.35553 0.53293 1.00000
  Pr1 Pr 0.17060 0.84374 0.34120 1.00000
  Pr2 Pr 0.82940 0.15626 0.65880 1.00000
  Pr3 Pr 0.14022 0.21949 0.28044 1.00000
  Pr4 Pr 0.50000 0.00000 0.00000 1.00000
  Pr5 Pr 0.85978 0.78051 0.71956 1.00000
  Bi1 Bi 0.60003 0.45081 0.20005 1.00000
  Bi2 Bi 0.04892 0.78089 0.09784 1.00000
  Bi3 Bi 0.39997 0.54919 0.79995 1.00000
  Bi4 Bi 0.95108 0.21911 0.90216 1.00000
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