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Ho5ZnTe4

Alexandria ALEX

Alex-ID: agm003660163 · Space group: I4/m (#87)

Basic Information

Formula
Ho5ZnTe4
Alex-ID
agm003660163
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
283.15
ų
Cell a
6.0864
Å
Cell b
7.4688
Å
Cell c
7.4688
Å
α angle
80.44
°
β angle
65.95
°
γ angle
65.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5ZnTe4
Ho
5.00 · 50.0%
Zn
1.00 · 10.0%
Te
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-1.0934
eV/atom
Corrected total energy
-47.6718
eV
Raw total energy
-47.6718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Ho6ZnTe5 HoZn

Computed at

2022-04-08 09:46:43.130877

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: agm003660163).

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 agm003660163
data_agm003660163
_cell_length_a     6.08637
_cell_length_b     7.46876
_cell_length_c     7.46876
_cell_angle_alpha  80.44353
_cell_angle_beta   65.95493
_cell_angle_gamma  65.95493
_cell_volume       283.14601
_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
  Ho1 Ho 0.90438 0.37323 0.81972 1.00000
  Ho2 Ho 0.27762 0.81972 0.62677 1.00000
  Ho3 Ho 0.72410 0.18028 0.37323 1.00000
  Ho4 Ho 0.09733 0.62677 0.18028 1.00000
  Ho5 Ho 0.50177 0.00000 0.00000 1.00000
  Zn1 Zn 0.00178 0.00000 1.00000 1.00000
  Te1 Te 0.41037 0.39696 0.78396 1.00000
  Te2 Te 0.80733 0.78396 0.60304 1.00000
  Te3 Te 0.19433 0.21604 0.39696 1.00000
  Te4 Te 0.59129 0.60304 0.21604 1.00000
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