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Tb2Ho6Zr

Alexandria ALEX

Alex-ID: agm005692244 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Ho6Zr
Alex-ID
agm005692244
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
549.14
ų
Cell a
6.5314
Å
Cell b
14.5683
Å
Cell c
9.1651
Å
α angle
126.21
°
β angle
119.61
°
γ angle
53.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho6Zr
Tb
4.00 · 22.2%
Ho
12.00 · 66.7%
Zr
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0824
eV/atom
Formation energy
0.0788
eV/atom
Corrected total energy
-89.1486
eV
Raw total energy
-89.1486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
29.5650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1956_spg2

Decomposition

Tb2Ho7 Tb2Ho Zr

Computed at

2023-07-10 22:12:06.486929

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: agm005692244).

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 agm005692244
data_agm005692244
_cell_length_a     6.53136
_cell_length_b     14.56827
_cell_length_c     9.16507
_cell_angle_alpha  126.20795
_cell_angle_beta   119.60555
_cell_angle_gamma  53.05398
_cell_volume       549.14338
_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 0.51143 0.44492 0.62677 1.00000
  Tb2 Tb 0.09189 0.31011 0.45848 1.00000
  Tb3 Tb 0.48857 0.55508 0.37323 1.00000
  Tb4 Tb 0.90811 0.68989 0.54152 1.00000
  Ho1 Ho 0.30340 0.90394 0.59657 1.00000
  Ho2 Ho 0.04222 0.42506 0.18290 1.00000
  Ho3 Ho 0.69660 0.09606 0.40343 1.00000
  Ho4 Ho 0.95778 0.57494 0.81710 1.00000
  Ho5 Ho 0.88316 0.77783 0.24443 1.00000
  Ho6 Ho 0.42923 0.67618 0.11188 1.00000
  Ho7 Ho 0.11684 0.22217 0.75557 1.00000
  Ho8 Ho 0.57077 0.32382 0.88812 1.00000
  Ho9 Ho 0.34824 0.80330 0.86185 1.00000
  Ho10 Ho 0.25307 0.00001 0.29956 1.00000
  Ho11 Ho 0.65176 0.19670 0.13815 1.00000
  Ho12 Ho 0.74693 0.99999 0.70044 1.00000
  Zr1 Zr 0.20240 0.11314 0.03133 1.00000
  Zr2 Zr 0.79760 0.88686 0.96867 1.00000
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