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Ho2ZnIr2

Alexandria ALEX

Alex-ID: agm003400697 · Space group: C2/c (#15)

Basic Information

Formula
Ho2ZnIr2
Alex-ID
agm003400697
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
202.61
ų
Cell a
5.3795
Å
Cell b
5.6848
Å
Cell c
7.8458
Å
α angle
104.54
°
β angle
90.00
°
γ angle
118.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2ZnIr2
Ho
4.00 · 40.0%
Zn
2.00 · 20.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.7793
eV/atom
Corrected total energy
-64.1075
eV
Raw total energy
-64.1075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0326
eV
DOS at Fermi level
3.4097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

Ho2ZnIr2

Computed at

2022-02-12 03:35:38.976888

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: agm003400697).

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 agm003400697
data_agm003400697
_cell_length_a     5.37952
_cell_length_b     5.68483
_cell_length_c     7.84582
_cell_angle_alpha  104.54195
_cell_angle_beta   90.00000
_cell_angle_gamma  118.23873
_cell_volume       202.61445
_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 0.49285 0.29017 0.14726 1.00000
  Ho2 Ho 0.20268 0.70983 0.35274 1.00000
  Ho3 Ho 0.50715 0.70983 0.85274 1.00000
  Ho4 Ho 0.79732 0.29017 0.64726 1.00000
  Zn1 Zn 0.85906 1.00000 0.25000 1.00000
  Zn2 Zn 0.14094 0.00000 0.75000 1.00000
  Ir1 Ir 0.71215 0.72592 0.48525 1.00000
  Ir2 Ir 0.98623 0.27408 0.01475 1.00000
  Ir3 Ir 0.28785 0.27408 0.51475 1.00000
  Ir4 Ir 0.01377 0.72592 0.98525 1.00000
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