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TbTh(BiPd)2

Alexandria ALEX

Alex-ID: agm011695488 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
TbTh(BiPd)2
Alex-ID
agm011695488
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
159.31
ų
Cell a
8.3442
Å
Cell b
8.3442
Å
Cell c
8.3442
Å
α angle
33.70
°
β angle
33.70
°
γ angle
33.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTh(BiPd)2
Tb
1.00 · 16.7%
Th
1.00 · 16.7%
Bi
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
-0.8193
eV/atom
Corrected total energy
-35.1178
eV
Raw total energy
-35.1178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_471_spg160

Decomposition

Th3Pd5 TbBiPd Th3Bi4Pd3 TbBi

Computed at

2025-04-16 03:20:19

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: agm011695488).

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 agm011695488
data_agm011695488
_cell_length_a     8.34418
_cell_length_b     8.34418
_cell_length_c     8.34418
_cell_angle_alpha  33.69630
_cell_angle_beta   33.69630
_cell_angle_gamma  33.69630
_cell_volume       159.31326
_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 0.83343 0.83343 0.83343 1.00000
  Th1 Th 0.33368 0.33368 0.33368 1.00000
  Bi1 Bi 0.08625 0.08625 0.08625 1.00000
  Bi2 Bi 0.58004 0.58004 0.58004 1.00000
  Pd1 Pd 0.21005 0.21005 0.21005 1.00000
  Pd2 Pd 0.70710 0.70710 0.70710 1.00000
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