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PrCd5Bi3

Alexandria ALEX

Alex-ID: agm072214929 · Space group: P-1 (#2)

Basic Information

Formula
PrCd5Bi3
Alex-ID
agm072214929
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
250.79
ų
Cell a
6.9616
Å
Cell b
6.7528
Å
Cell c
6.9133
Å
α angle
115.20
°
β angle
118.20
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCd5Bi3
Pr
1.00 · 11.1%
Cd
5.00 · 55.6%
Bi
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-0.1338
eV/atom
Corrected total energy
-22.2485
eV
Raw total energy
-22.2485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
4.9759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1084_spg5

Decomposition

PrBi2 Bi Cd

Computed at

2024-09-23 22:09:42.500589

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: agm072214929).

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 agm072214929
data_agm072214929
_cell_length_a     6.96161
_cell_length_b     6.75282
_cell_length_c     6.91328
_cell_angle_alpha  115.20454
_cell_angle_beta   118.19686
_cell_angle_gamma  89.98523
_cell_volume       250.79449
_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 0.00001 0.99999 0.00001 1.00000
  Cd1 Cd 0.49925 0.49965 0.49977 1.00000
  Cd2 Cd 0.50572 0.21732 0.02854 1.00000
  Cd3 Cd 0.49474 0.78309 0.97199 1.00000
  Cd4 Cd 0.79023 0.48975 0.97219 1.00000
  Cd5 Cd 0.20983 0.51023 0.02739 1.00000
  Bi1 Bi 0.00012 0.50001 0.49992 1.00000
  Bi2 Bi 0.50002 0.99987 0.50009 1.00000
  Bi3 Bi 0.00009 0.00008 0.50010 1.00000
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