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Zn2H4Ir3

Alexandria ALEX

Alex-ID: agm007266590 · Space group: C2/m (#12)

Basic Information

Formula
Zn2H4Ir3
Alex-ID
agm007266590
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.28
ų
Cell a
7.3164
Å
Cell b
7.3164
Å
Cell c
6.3998
Å
α angle
82.84
°
β angle
82.84
°
γ angle
21.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2H4Ir3
Zn
2.00 · 22.2%
H
4.00 · 44.4%
Ir
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1781
eV/atom
Formation energy
0.0535
eV/atom
Corrected total energy
-41.6166
eV
Raw total energy
-41.6166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_2589_spg12

Decomposition

Zn2H5Ir Ir ZnIr

Computed at

2024-03-05 11:49:13.099660

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: agm007266590).

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 agm007266590
data_agm007266590
_cell_length_a     7.31645
_cell_length_b     7.31645
_cell_length_c     6.39982
_cell_angle_alpha  82.83805
_cell_angle_beta   82.83805
_cell_angle_gamma  21.81563
_cell_volume       126.28131
_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 0.24072 0.24072 0.16699 1.00000
  Zn2 Zn 0.75928 0.75928 0.83301 1.00000
  H1 H 0.56051 0.56051 0.34925 1.00000
  H2 H 0.89695 0.89695 0.35395 1.00000
  H3 H 0.10305 0.10305 0.64605 1.00000
  H4 H 0.43949 0.43949 0.65075 1.00000
  Ir1 Ir 0.33162 0.33162 0.50160 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.66838 0.66838 0.49840 1.00000
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