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Zn2H7Ir2

Alexandria ALEX

Alex-ID: agm005570751 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Zn2H7Ir2
Alex-ID
agm005570751
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
196.72
ų
Cell a
4.9353
Å
Cell b
4.9353
Å
Cell c
8.1976
Å
α angle
95.63
°
β angle
95.63
°
γ angle
95.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2H7Ir2
Zn
4.00 · 18.2%
H
14.00 · 63.6%
Ir
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-0.0457
eV/atom
Corrected total energy
-86.9188
eV
Raw total energy
-86.9188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1423
eV
DOS at Fermi level
3.6120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_805_spg15

Decomposition

ZnH5Ir Zn2H5Ir Ir

Computed at

2023-06-04 15:09:43.200435

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: agm005570751).

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 agm005570751
data_agm005570751
_cell_length_a     4.93530
_cell_length_b     4.93530
_cell_length_c     8.19764
_cell_angle_alpha  95.63241
_cell_angle_beta   95.63241
_cell_angle_gamma  95.23504
_cell_volume       196.71958
_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
  Zn1 Zn 0.41065 0.09550 0.65997 1.00000
  Zn2 Zn 0.90450 0.58935 0.84003 1.00000
  Zn3 Zn 0.09550 0.41065 0.15997 1.00000
  Zn4 Zn 0.58935 0.90450 0.34003 1.00000
  H1 H 0.37431 0.57231 0.41683 1.00000
  H2 H 0.11806 0.16867 0.98088 1.00000
  H3 H 0.58851 0.10964 0.11375 1.00000
  H4 H 0.06150 0.93850 0.25000 1.00000
  H5 H 0.57231 0.37431 0.91683 1.00000
  H6 H 0.16867 0.11806 0.48088 1.00000
  H7 H 0.10964 0.58851 0.61375 1.00000
  H8 H 0.89036 0.41149 0.38625 1.00000
  H9 H 0.83133 0.88194 0.51912 1.00000
  H10 H 0.42769 0.62569 0.08317 1.00000
  H11 H 0.93850 0.06150 0.75000 1.00000
  H12 H 0.41149 0.89036 0.88625 1.00000
  H13 H 0.88194 0.83133 0.01912 1.00000
  H14 H 0.62569 0.42769 0.58317 1.00000
  Ir1 Ir 0.25900 0.89795 0.07890 1.00000
  Ir2 Ir 0.89795 0.25900 0.57890 1.00000
  Ir3 Ir 0.10205 0.74100 0.42110 1.00000
  Ir4 Ir 0.74100 0.10205 0.92110 1.00000
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