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Zn3H9Ir2

Alexandria ALEX

Alex-ID: agm006194403 · Space group: C2/m (#12)

Basic Information

Formula
Zn3H9Ir2
Alex-ID
agm006194403
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.95
ų
Cell a
4.7198
Å
Cell b
4.6617
Å
Cell c
6.9221
Å
α angle
78.13
°
β angle
74.69
°
γ angle
107.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3H9Ir2
H
9.00 · 64.3%
Zn
3.00 · 21.4%
Ir
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1358
eV/atom
Formation energy
-0.0004
eV/atom
Corrected total energy
-50.7198
eV
Raw total energy
-50.7198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_487_spg12

Decomposition

ZnH5Ir Zn2H5Ir Ir

Computed at

2023-12-21 09:43:43

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: agm006194403).

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 agm006194403
data_agm006194403
_cell_length_a     4.71983
_cell_length_b     4.66168
_cell_length_c     6.92206
_cell_angle_alpha  78.12561
_cell_angle_beta   74.68895
_cell_angle_gamma  107.73801
_cell_volume       132.94815
_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
  H1 H 0.63123 0.48308 0.30308 1.00000
  H2 H 0.72862 0.98104 0.29252 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.27139 0.01897 0.70748 1.00000
  H5 H 0.77890 0.92763 0.69815 1.00000
  H6 H 0.22110 0.07237 0.30185 1.00000
  H7 H 0.36877 0.51692 0.69692 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.21901 0.71650 0.49776 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.78099 0.28350 0.50224 1.00000
  Ir1 Ir 0.39481 0.76520 0.83712 1.00000
  Ir2 Ir 0.60519 0.23480 0.16288 1.00000
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