Navigation

HEAS Data Platform · Materials Science Database

Ho6Zn2O

Alexandria ALEX

Alex-ID: agm097583455 · Space group: P4/mmm (#123)

Basic Information

Formula
Ho6Zn2O
Alex-ID
agm097583455
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
209.26
ų
Cell a
4.6997
Å
Cell b
4.6997
Å
Cell c
9.4745
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Zn2O
Ho
6.00 · 66.7%
Zn
2.00 · 22.2%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1209
eV/atom
Formation energy
-0.7808
eV/atom
Corrected total energy
-42.0126
eV
Raw total energy
-41.3103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.5146
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Ho2Zn Ho2O3 Ho

Computed at

2025-04-07 05:07:29

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: agm097583455).

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 agm097583455
data_agm097583455
_cell_length_a     4.69968
_cell_length_b     4.69968
_cell_length_c     9.47454
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.26370
_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 0.00000 0.00000 0.74854 1.00000
  Ho2 Ho 0.00000 0.00000 0.25146 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Ho4 Ho 0.00000 0.50000 0.00000 1.00000
  Ho5 Ho 0.50000 0.00000 0.50000 1.00000
  Ho6 Ho 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.74503 1.00000
  Zn2 Zn 0.50000 0.50000 0.25497 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
Get direct link