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Tb2Ho2Zn3

Alexandria ALEX

Alex-ID: agm005558720 · Space group: R-3m (#166)

Basic Information

Formula
Tb2Ho2Zn3
Alex-ID
agm005558720
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.81
ų
Cell a
4.9952
Å
Cell b
5.0052
Å
Cell c
8.5787
Å
α angle
89.97
°
β angle
106.82
°
γ angle
120.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho2Zn3
Tb
2.00 · 28.6%
Ho
2.00 · 28.6%
Zn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0958
eV/atom
Formation energy
-0.1964
eV/atom
Corrected total energy
-23.6313
eV
Raw total energy
-23.6313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
8.8150
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B2C3_30_spg166

Decomposition

TbHoZn TbHo3Zn4 Tb3HoZn4

Computed at

2023-06-10 02:18:13.877864

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: agm005558720).

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 agm005558720
data_agm005558720
_cell_length_a     4.99515
_cell_length_b     5.00524
_cell_length_c     8.57874
_cell_angle_alpha  89.96936
_cell_angle_beta   106.81749
_cell_angle_gamma  120.14295
_cell_volume       174.81288
_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 0.25569 0.12738 0.38102 1.00000
  Tb2 Tb 0.74431 0.87262 0.61898 1.00000
  Ho1 Ho 0.75718 0.37844 0.13415 1.00000
  Ho2 Ho 0.24282 0.62156 0.86585 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50445 0.25234 0.75853 1.00000
  Zn3 Zn 0.49555 0.74766 0.24147 1.00000
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