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Tb6HoTh4

Alexandria ALEX

Alex-ID: agm003664501 · Space group: I-42m (#121)

Basic Information

Formula
Tb6HoTh4
Alex-ID
agm003664501
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
398.12
ų
Cell a
7.8194
Å
Cell b
7.8194
Å
Cell c
8.5422
Å
α angle
117.24
°
β angle
117.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6HoTh4
Tb
6.00 · 54.5%
Ho
1.00 · 9.1%
Th
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4996
eV/atom
Formation energy
0.4896
eV/atom
Corrected total energy
-56.6765
eV
Raw total energy
-56.6765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Tb3Ho3Th2 TbHoTh2 Tb2Th

Computed at

2022-04-26 13:45:20.926947

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: agm003664501).

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 agm003664501
data_agm003664501
_cell_length_a     7.81936
_cell_length_b     7.81936
_cell_length_c     8.54217
_cell_angle_alpha  117.23824
_cell_angle_beta   117.23824
_cell_angle_gamma  90.00000
_cell_volume       398.11879
_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 0.93889 0.43059 0.36949 1.00000
  Tb2 Tb 0.43059 0.93889 0.36949 1.00000
  Tb3 Tb 0.56941 0.56941 0.63051 1.00000
  Tb4 Tb 0.00000 0.50000 0.00000 1.00000
  Tb5 Tb 0.06111 0.06111 0.63051 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.09631 0.75764 0.85395 1.00000
  Th2 Th 0.90369 0.90369 0.14605 1.00000
  Th3 Th 0.75764 0.09631 0.85395 1.00000
  Th4 Th 0.24236 0.24236 0.14605 1.00000
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