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TbHo6

Alexandria ALEX

Alex-ID: agm005406791 · Space group: Im-3m (#229)

Basic Information

Formula
TbHo6
Alex-ID
agm005406791
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
255.45
ų
Cell a
6.9232
Å
Cell b
6.9232
Å
Cell c
6.9232
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo6
Tb
1.00 · 14.3%
Ho
6.00 · 85.7%

Energy & Stability

Energy above hull
1.5158
eV/atom
Formation energy
1.5125
eV/atom
Corrected total energy
-21.5160
eV
Raw total energy
-21.5160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9477
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Tb2Ho7 TbHo8

Computed at

2022-12-15 20:01:38.641630

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: agm005406791).

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 agm005406791
data_agm005406791
_cell_length_a     6.92319
_cell_length_b     6.92319
_cell_length_c     6.92319
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       255.44506
_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
  Ho1 Ho 0.25000 0.75000 0.50000 1.00000
  Ho2 Ho 0.50000 0.75000 0.25000 1.00000
  Ho3 Ho 0.25000 0.50000 0.75000 1.00000
  Ho4 Ho 0.75000 0.25000 0.50000 1.00000
  Ho5 Ho 0.50000 0.25000 0.75000 1.00000
  Ho6 Ho 0.75000 0.50000 0.25000 1.00000
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