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PmPr3Bi2

Alexandria ALEX

Alex-ID: agm003423908 · Space group: Ibam (#72)

Basic Information

Formula
PmPr3Bi2
Alex-ID
agm003423908
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
448.36
ų
Cell a
7.3388
Å
Cell b
8.0738
Å
Cell c
9.3285
Å
α angle
115.64
°
β angle
113.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr3Bi2
Pm
2.00 · 16.7%
Pr
6.00 · 50.0%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2561
eV/atom
Formation energy
-0.4382
eV/atom
Corrected total energy
-58.9875
eV
Raw total energy
-58.9875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
14.8131
Total magnetisation
0.4577
μB

Additional Information

Prototype ID

AB2C3_12_spg72

Decomposition

Pm2Pr Pr5Bi3 Pm2(PrBi)3

Computed at

2022-02-13 23:44:27.536181

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: agm003423908).

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 agm003423908
data_agm003423908
_cell_length_a     7.33882
_cell_length_b     8.07380
_cell_length_c     9.32850
_cell_angle_alpha  115.64216
_cell_angle_beta   113.16341
_cell_angle_gamma  90.00000
_cell_volume       448.36172
_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 0.00000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.25000 0.00000 1.00000
  Pr2 Pr 0.50000 0.75000 0.00000 1.00000
  Pr3 Pr 0.79770 0.04770 0.59541 1.00000
  Pr4 Pr 0.20230 0.45230 0.40459 1.00000
  Pr5 Pr 0.20230 0.95230 0.40459 1.00000
  Pr6 Pr 0.79770 0.54770 0.59541 1.00000
  Bi1 Bi 0.51888 0.35221 0.70442 1.00000
  Bi2 Bi 0.81446 0.14779 0.29558 1.00000
  Bi3 Bi 0.18554 0.85221 0.70442 1.00000
  Bi4 Bi 0.48112 0.64779 0.29558 1.00000
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