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HoZn(H4Ir)2

Alexandria ALEX

Alex-ID: agm004875896 · Space group: C2/m (#12)

Basic Information

Formula
HoZn(H4Ir)2
Alex-ID
agm004875896
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.40
ų
Cell a
4.2618
Å
Cell b
4.6148
Å
Cell c
6.3702
Å
α angle
65.31
°
β angle
70.46
°
γ angle
62.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoZn(H4Ir)2
Ho
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1891
eV/atom
Formation energy
-0.2543
eV/atom
Corrected total energy
-52.5486
eV
Raw total energy
-52.5486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

ZnIr Zn2H5Ir HoH6Ir Ir

Computed at

2023-01-01 22:27:26.427022

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: agm004875896).

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 agm004875896
data_agm004875896
_cell_length_a     4.26185
_cell_length_b     4.61485
_cell_length_c     6.37020
_cell_angle_alpha  65.31348
_cell_angle_beta   70.45700
_cell_angle_gamma  62.49966
_cell_volume       99.40244
_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 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.91771 0.50514 0.65944 1.00000
  H2 H 0.71303 0.44749 0.12646 1.00000
  H3 H 0.08229 0.49486 0.34056 1.00000
  H4 H 0.28697 0.55251 0.87354 1.00000
  H5 H 0.59322 0.01580 0.32187 1.00000
  H6 H 0.40678 0.98420 0.67813 1.00000
  H7 H 0.06911 0.01580 0.32187 1.00000
  H8 H 0.93089 0.98420 0.67813 1.00000
  Ir1 Ir 0.29204 0.26856 0.14736 1.00000
  Ir2 Ir 0.70796 0.73144 0.85264 1.00000
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