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Pr12Bi5C2

Alexandria ALEX

Alex-ID: agm003370704 · Space group: C2/m (#12)

Basic Information

Formula
Pr12Bi5C2
Alex-ID
agm003370704
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
665.02
ų
Cell a
7.9185
Å
Cell b
9.7989
Å
Cell c
9.7989
Å
α angle
105.53
°
β angle
90.00
°
γ angle
113.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12Bi5C2
Pr
12.00 · 63.2%
Bi
5.00 · 26.3%
C
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1587
eV/atom
Formation energy
-0.4159
eV/atom
Corrected total energy
-103.1612
eV
Raw total energy
-103.1612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.1417
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Pr5Bi3 Pr PrC

Computed at

2022-02-06 14:42:01.297836

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: agm003370704).

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 agm003370704
data_agm003370704
_cell_length_a     7.91854
_cell_length_b     9.79889
_cell_length_c     9.79892
_cell_angle_alpha  105.53473
_cell_angle_beta   90.00000
_cell_angle_gamma  113.83180
_cell_volume       665.02000
_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 0.99830 0.99660 0.16754 1.00000
  Pr2 Pr 0.09429 0.70285 0.92407 1.00000
  Pr3 Pr 0.60856 0.70285 0.92407 1.00000
  Pr4 Pr 0.11349 0.71235 0.43706 1.00000
  Pr5 Pr 0.59886 0.71235 0.43706 1.00000
  Pr6 Pr 0.49609 0.99218 0.81272 1.00000
  Pr7 Pr 0.50391 0.00782 0.18728 1.00000
  Pr8 Pr 0.88651 0.28765 0.56294 1.00000
  Pr9 Pr 0.40114 0.28765 0.56294 1.00000
  Pr10 Pr 0.90571 0.29715 0.07593 1.00000
  Pr11 Pr 0.39144 0.29715 0.07593 1.00000
  Pr12 Pr 0.00170 0.00340 0.83246 1.00000
  Bi1 Bi 0.29594 0.59187 0.65122 1.00000
  Bi2 Bi 0.31352 0.62704 0.15768 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.68648 0.37296 0.84232 1.00000
  Bi5 Bi 0.70406 0.40813 0.34878 1.00000
  C1 C 0.73844 0.00000 0.00000 1.00000
  C2 C 0.26156 1.00000 1.00000 1.00000
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