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ZnH4Ir

Alexandria ALEX

Alex-ID: agm007465577 · Space group: Cm (#8)

Basic Information

Formula
ZnH4Ir
Alex-ID
agm007465577
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
105.71
ų
Cell a
3.0671
Å
Cell b
4.9791
Å
Cell c
7.4354
Å
α angle
87.06
°
β angle
101.84
°
γ angle
107.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnH4Ir
Zn
2.00 · 16.7%
H
8.00 · 66.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.1138
eV/atom
Corrected total energy
-47.5619
eV
Raw total energy
-47.5619
eV

Electronic Structure

Indirect band gap
0.7319
eV
Direct band gap
1.0880
eV
DOS at Fermi level
-0.0480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1648_spg15

Decomposition

ZnH5Ir Zn2H5Ir Ir

Computed at

2024-03-26 04:22:58.473629

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: agm007465577).

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 agm007465577
data_agm007465577
_cell_length_a     3.06706
_cell_length_b     4.97910
_cell_length_c     7.43535
_cell_angle_alpha  87.06441
_cell_angle_beta   101.83958
_cell_angle_gamma  107.95957
_cell_volume       105.70730
_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 0.56273 0.43474 0.84973 1.00000
  Zn2 Zn 0.20122 0.09867 0.46006 1.00000
  H1 H 0.78455 0.64423 0.08086 1.00000
  H2 H 0.90599 0.62538 0.34318 1.00000
  H3 H 0.87029 0.23336 0.66361 1.00000
  H4 H 0.25101 0.48854 0.16985 1.00000
  H5 H 0.57148 0.75634 0.54293 1.00000
  H6 H 0.48088 0.10906 0.00929 1.00000
  H7 H 0.19177 0.78024 0.76089 1.00000
  H8 H 0.56409 0.00743 0.27694 1.00000
  Ir1 Ir 0.99752 0.57093 0.58126 1.00000
  Ir2 Ir 0.68087 0.33068 0.18764 1.00000
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