Navigation

HEAS Data Platform · Materials Science Database

HoZnIr

Alexandria ALEX

Alex-ID: agm005650036 · Space group: Cmcm (#63)

Basic Information

Formula
HoZnIr
Alex-ID
agm005650036
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
113.90
ų
Cell a
4.1926
Å
Cell b
5.3480
Å
Cell c
5.5216
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoZnIr
Ho
2.00 · 33.3%
Zn
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.6941
eV/atom
Corrected total energy
-33.6003
eV
Raw total energy
-33.6002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0456
eV
DOS at Fermi level
2.7106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8_spg63

Decomposition

HoZnIr

Computed at

2023-06-18 14:37:12.962942

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: agm005650036).

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 agm005650036
data_agm005650036
_cell_length_a     4.19264
_cell_length_b     5.34796
_cell_length_c     5.52161
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.07809
_cell_volume       113.89791
_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 0.21082 0.42164 0.75000 1.00000
  Ho2 Ho 0.78918 0.57836 0.25000 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.08861 0.17722 0.25000 1.00000
  Ir2 Ir 0.91139 0.82278 0.75000 1.00000
Get direct link