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Tb(HoZn2)2

Alexandria ALEX

Alex-ID: agm006013483 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb(HoZn2)2
Alex-ID
agm006013483
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
163.93
ų
Cell a
5.1334
Å
Cell b
5.1334
Å
Cell c
7.2023
Å
α angle
110.88
°
β angle
110.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(HoZn2)2
Tb
1.00 · 14.3%
Ho
2.00 · 28.6%
Zn
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2051
eV/atom
Formation energy
-0.1531
eV/atom
Corrected total energy
-19.9742
eV
Raw total energy
-19.9742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2702_spg139

Decomposition

TbHo3Zn4 TbZn2 HoZn2

Computed at

2023-10-16 13:26:23

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: agm006013483).

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 agm006013483
data_agm006013483
_cell_length_a     5.13345
_cell_length_b     5.13345
_cell_length_c     7.20229
_cell_angle_alpha  110.87781
_cell_angle_beta   110.87782
_cell_angle_gamma  90.00001
_cell_volume       163.92899
_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 0.72507 0.72507 0.45013 1.00000
  Ho2 Ho 0.27493 0.27493 0.54987 1.00000
  Zn1 Zn 0.38863 0.88863 0.77726 1.00000
  Zn2 Zn 0.88863 0.38863 0.77726 1.00000
  Zn3 Zn 0.61137 0.11137 0.22274 1.00000
  Zn4 Zn 0.11137 0.61137 0.22274 1.00000
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