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TbHoZn4

Alexandria ALEX

Alex-ID: agm003751695 · Space group: P4/mmm (#123)

Basic Information

Formula
TbHoZn4
Alex-ID
agm003751695
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
138.12
ų
Cell a
3.7383
Å
Cell b
3.8029
Å
Cell c
9.7159
Å
α angle
89.78
°
β angle
89.88
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHoZn4
Tb
1.00 · 16.7%
Ho
1.00 · 16.7%
Zn
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4028
eV/atom
Formation energy
0.0206
eV/atom
Corrected total energy
-14.1999
eV
Raw total energy
-14.1999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
2.8643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1114_spg123

Decomposition

TbZn2 HoZn2

Computed at

2022-04-22 01:50:24.272892

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: agm003751695).

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 agm003751695
data_agm003751695
_cell_length_a     3.73825
_cell_length_b     3.80292
_cell_length_c     9.71594
_cell_angle_alpha  89.78103
_cell_angle_beta   89.87777
_cell_angle_gamma  90.00613
_cell_volume       138.12329
_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 0.50133 0.49654 0.99816 1.00000
  Ho1 Ho 0.00150 0.99798 0.49814 1.00000
  Zn1 Zn 0.50169 0.99643 0.24848 1.00000
  Zn2 Zn 0.50087 0.99771 0.74764 1.00000
  Zn3 Zn 0.00148 0.49696 0.74541 1.00000
  Zn4 Zn 0.00093 0.49810 0.25100 1.00000
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