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Tb6Ho12Zr

Alexandria ALEX

Alex-ID: agm006115256 · Space group: R-3m (#166)

Basic Information

Formula
Tb6Ho12Zr
Alex-ID
agm006115256
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
610.92
ų
Cell a
8.5933
Å
Cell b
8.5933
Å
Cell c
8.5933
Å
α angle
98.57
°
β angle
98.57
°
γ angle
98.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Ho12Zr
Tb
6.00 · 31.6%
Ho
12.00 · 63.2%
Zr
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2535
eV/atom
Formation energy
0.2494
eV/atom
Corrected total energy
-86.5455
eV
Raw total energy
-86.5455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.4568
Total magnetisation
2.5817
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Tb2Ho7 Tb2Ho Zr

Computed at

2023-08-30 05:10:11.154291

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: agm006115256).

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 agm006115256
data_agm006115256
_cell_length_a     8.59330
_cell_length_b     8.59330
_cell_length_c     8.59330
_cell_angle_alpha  98.56599
_cell_angle_beta   98.56599
_cell_angle_gamma  98.56599
_cell_volume       610.91503
_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 0.90611 0.33506 0.90611 1.00000
  Tb2 Tb 0.90611 0.90611 0.33506 1.00000
  Tb3 Tb 0.33506 0.90611 0.90611 1.00000
  Tb4 Tb 0.09389 0.09389 0.66494 1.00000
  Tb5 Tb 0.09389 0.66494 0.09389 1.00000
  Tb6 Tb 0.66494 0.09389 0.09389 1.00000
  Ho1 Ho 0.75635 0.24365 0.50000 1.00000
  Ho2 Ho 0.35155 0.08213 0.35155 1.00000
  Ho3 Ho 0.35155 0.35155 0.08213 1.00000
  Ho4 Ho 0.91787 0.64845 0.64845 1.00000
  Ho5 Ho 0.64845 0.64845 0.91787 1.00000
  Ho6 Ho 0.64845 0.91787 0.64845 1.00000
  Ho7 Ho 0.50000 0.75635 0.24365 1.00000
  Ho8 Ho 0.24365 0.50000 0.75635 1.00000
  Ho9 Ho 0.24365 0.75635 0.50000 1.00000
  Ho10 Ho 0.50000 0.24365 0.75635 1.00000
  Ho11 Ho 0.75635 0.50000 0.24365 1.00000
  Ho12 Ho 0.08213 0.35155 0.35155 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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