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Tb2Ho2Zn

Alexandria ALEX

Alex-ID: agm035908962 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Ho2Zn
Alex-ID
agm035908962
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
140.48
ų
Cell a
11.3907
Å
Cell b
11.3907
Å
Cell c
11.3907
Å
α angle
162.04
°
β angle
162.04
°
γ angle
25.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho2Zn
Tb
2.00 · 40.0%
Ho
2.00 · 40.0%
Zn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-0.1175
eV/atom
Corrected total energy
-20.2874
eV
Raw total energy
-20.2874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
6.3199
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C2_542_spg71

Decomposition

TbHoZn Ho2Zn Tb2Ho

Computed at

2025-04-14 01:14:43

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: agm035908962).

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 agm035908962
data_agm035908962
_cell_length_a     11.39074
_cell_length_b     11.39074
_cell_length_c     11.39074
_cell_angle_alpha  162.03984
_cell_angle_beta   162.03984
_cell_angle_gamma  25.50572
_cell_volume       140.48307
_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 0.58110 0.58110 0.00000 1.00000
  Tb2 Tb 0.41890 0.41890 0.00000 1.00000
  Ho1 Ho 0.80479 0.80479 0.00000 1.00000
  Ho2 Ho 0.19521 0.19521 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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