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Pm2PrBi3

Alexandria ALEX

Alex-ID: agm017751438 · Space group: C2/m (#12)

Basic Information

Formula
Pm2PrBi3
Alex-ID
agm017751438
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.96
ų
Cell a
7.9667
Å
Cell b
7.9667
Å
Cell c
7.9679
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PrBi3
Pm
4.00 · 33.3%
Pr
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.9460
eV/atom
Corrected total energy
-63.2087
eV
Raw total energy
-63.2087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1531
eV
DOS at Fermi level
2.2615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5323_spg12

Decomposition

Pm3PrBi4 PmPr3Bi4

Computed at

2025-01-16 01:23:07

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: agm017751438).

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 agm017751438
data_agm017751438
_cell_length_a     7.96672
_cell_length_b     7.96672
_cell_length_c     7.96791
_cell_angle_alpha  80.41196
_cell_angle_beta   99.58804
_cell_angle_gamma  60.00319
_cell_volume       412.96031
_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 0.50000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.83234 0.83234 0.50000 1.00000
  Pm4 Pm 0.16766 0.16766 0.50000 1.00000
  Pr1 Pr 0.66625 0.66625 0.00000 1.00000
  Pr2 Pr 0.33375 0.33375 0.00000 1.00000
  Bi1 Bi 0.75348 0.24652 0.25336 1.00000
  Bi2 Bi 0.24652 0.75348 0.74664 1.00000
  Bi3 Bi 0.08392 0.58483 0.25220 1.00000
  Bi4 Bi 0.41517 0.91608 0.25220 1.00000
  Bi5 Bi 0.58483 0.08392 0.74780 1.00000
  Bi6 Bi 0.91608 0.41517 0.74780 1.00000
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