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Tb2Pr2Bi3

Alexandria ALEX

Alex-ID: agm010058372 · Space group: I2_13 (#199)

Basic Information

Formula
Tb2Pr2Bi3
Alex-ID
agm010058372
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
441.89
ų
Cell a
8.3109
Å
Cell b
8.3109
Å
Cell c
8.3109
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr2Bi3
Tb
4.00 · 28.6%
Pr
4.00 · 28.6%
Bi
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.7857
eV/atom
Corrected total energy
-71.9502
eV
Raw total energy
-71.9502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9739
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

A2B2C3_92_spg199

Decomposition

Tb2(PrBi)3 Tb5Bi3 PrBi

Computed at

2024-05-15 10:12:15.333279

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: agm010058372).

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 agm010058372
data_agm010058372
_cell_length_a     8.31088
_cell_length_b     8.31088
_cell_length_c     8.31088
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       441.89474
_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
  Tb1 Tb 0.86153 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.86153 1.00000
  Tb3 Tb 0.63847 0.63847 0.63847 1.00000
  Tb4 Tb 0.00000 0.86153 0.50000 1.00000
  Pr1 Pr 0.50000 0.00000 0.34898 1.00000
  Pr2 Pr 0.34898 0.50000 0.00000 1.00000
  Pr3 Pr 0.15102 0.15102 0.15102 1.00000
  Pr4 Pr 0.00000 0.34898 0.50000 1.00000
  Bi1 Bi 0.38326 0.25000 0.63326 1.00000
  Bi2 Bi 0.11674 0.75000 0.86674 1.00000
  Bi3 Bi 0.86674 0.11674 0.75000 1.00000
  Bi4 Bi 0.63326 0.38326 0.25000 1.00000
  Bi5 Bi 0.75000 0.86674 0.11674 1.00000
  Bi6 Bi 0.25000 0.63326 0.38326 1.00000
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