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CaPr(ThBi2)2

Alexandria ALEX

Alex-ID: agm040348190 · Space group: Imma (#74)

Basic Information

Formula
CaPr(ThBi2)2
Alex-ID
agm040348190
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
556.31
ų
Cell a
9.2321
Å
Cell b
9.2321
Å
Cell c
9.2321
Å
α angle
119.99
°
β angle
120.04
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr(ThBi2)2
Ca
2.00 · 12.5%
Pr
2.00 · 12.5%
Th
4.00 · 25.0%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.7655
eV/atom
Corrected total energy
-86.5568
eV
Raw total energy
-86.5568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_972_spg15

Decomposition

Ca3Th5Bi8 Pr3ThBi4

Computed at

2025-01-17 18:27:47

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: agm040348190).

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 agm040348190
data_agm040348190
_cell_length_a     9.23215
_cell_length_b     9.23215
_cell_length_c     9.23215
_cell_angle_alpha  119.98816
_cell_angle_beta   120.03604
_cell_angle_gamma  89.97905
_cell_volume       556.30551
_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 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Th4 Th 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.74933 0.74849 0.00084 1.00000
  Bi2 Bi 0.24764 0.74849 0.49916 1.00000
  Bi3 Bi 0.75236 0.25151 0.50084 1.00000
  Bi4 Bi 0.25067 0.25151 0.99916 1.00000
  Bi5 Bi 0.74976 0.25186 0.00210 1.00000
  Bi6 Bi 0.74976 0.74765 0.49790 1.00000
  Bi7 Bi 0.25024 0.25235 0.50210 1.00000
  Bi8 Bi 0.25024 0.74814 0.99790 1.00000
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