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CaPr2Bi3

Alexandria ALEX

Alex-ID: agm003420003 · Space group: Immm (#71)

Basic Information

Formula
CaPr2Bi3
Alex-ID
agm003420003
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
423.96
ų
Cell a
6.5644
Å
Cell b
9.1738
Å
Cell c
8.0988
Å
α angle
106.44
°
β angle
113.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr2Bi3
Ca
2.00 · 16.7%
Pr
4.00 · 33.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-0.8335
eV/atom
Corrected total energy
-56.4276
eV
Raw total energy
-56.4276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

Ca11Bi10 PrBi CaBi2

Computed at

2022-02-12 16:36:29.092421

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: agm003420003).

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 agm003420003
data_agm003420003
_cell_length_a     6.56437
_cell_length_b     9.17383
_cell_length_c     8.09875
_cell_angle_alpha  106.44083
_cell_angle_beta   113.90809
_cell_angle_gamma  90.00000
_cell_volume       423.95832
_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
  Ca1 Ca 0.99936 0.75000 1.00000 1.00000
  Ca2 Ca 0.00064 0.25000 0.00000 1.00000
  Pr1 Pr 0.66620 0.58304 0.33261 1.00000
  Pr2 Pr 0.66640 0.08304 0.33261 1.00000
  Pr3 Pr 0.33360 0.91696 0.66739 1.00000
  Pr4 Pr 0.33380 0.41696 0.66739 1.00000
  Bi1 Bi 0.50067 0.25000 1.00000 1.00000
  Bi2 Bi 0.49933 0.75000 0.00000 1.00000
  Bi3 Bi 0.16876 0.08445 0.33735 1.00000
  Bi4 Bi 0.83141 0.41555 0.66265 1.00000
  Bi5 Bi 0.16859 0.58445 0.33735 1.00000
  Bi6 Bi 0.83124 0.91555 0.66265 1.00000
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