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TbHo(ThBi2)2

Alexandria ALEX

Alex-ID: agm034189075 · Space group: Imma (#74)

Basic Information

Formula
TbHo(ThBi2)2
Alex-ID
agm034189075
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
528.27
ų
Cell a
9.0738
Å
Cell b
9.0738
Å
Cell c
9.0738
Å
α angle
119.99
°
β angle
120.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo(ThBi2)2
Tb
2.00 · 12.5%
Ho
2.00 · 12.5%
Th
4.00 · 25.0%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.7078
eV/atom
Corrected total energy
-90.4841
eV
Raw total energy
-90.4841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
10.1059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

TbHo2ThBi4 Tb3ThBi4 Th2Bi Th3Bi4

Computed at

2025-02-06 17:52:17

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: agm034189075).

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 agm034189075
data_agm034189075
_cell_length_a     9.07378
_cell_length_b     9.07378
_cell_length_c     9.07378
_cell_angle_alpha  119.99206
_cell_angle_beta   120.00710
_cell_angle_gamma  90.00073
_cell_volume       528.26554
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.25358 0.25925 0.50567 1.00000
  Bi2 Bi 0.25358 0.74790 0.99433 1.00000
  Bi3 Bi 0.74642 0.25210 0.00567 1.00000
  Bi4 Bi 0.74642 0.74075 0.49433 1.00000
  Bi5 Bi 0.73996 0.74715 0.99281 1.00000
  Bi6 Bi 0.25433 0.74715 0.50719 1.00000
  Bi7 Bi 0.74567 0.25285 0.49281 1.00000
  Bi8 Bi 0.26004 0.25285 0.00719 1.00000
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