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TbPr(ThBi2)2

Alexandria ALEX

Alex-ID: agm088570508 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
TbPr(ThBi2)2
Alex-ID
agm088570508
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
272.64
ų
Cell a
7.9390
Å
Cell b
7.9390
Å
Cell c
4.5875
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr(ThBi2)2
Tb
1.00 · 12.5%
Pr
1.00 · 12.5%
Th
2.00 · 25.0%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.7477
eV/atom
Corrected total energy
-45.7662
eV
Raw total energy
-45.7662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
4.4780
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_881_spg1

Decomposition

PrThBi2 Tb3ThBi4 PrTh3Bi4

Computed at

2025-03-23 07:04:26

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: agm088570508).

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 agm088570508
data_agm088570508
_cell_length_a     7.93898
_cell_length_b     7.93898
_cell_length_c     4.58747
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.44960
_cell_volume       272.63680
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.24310 0.24310 0.50000 1.00000
  Bi2 Bi 0.75690 0.75690 0.50000 1.00000
  Bi3 Bi 0.75347 0.24653 0.00000 1.00000
  Bi4 Bi 0.24653 0.75347 0.00000 1.00000
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