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Zn2H4Ir

Alexandria ALEX

Alex-ID: agm007292640 · Space group: P1 (#1)

Basic Information

Formula
Zn2H4Ir
Alex-ID
agm007292640
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
139.50
ų
Cell a
4.6226
Å
Cell b
6.0301
Å
Cell c
5.1933
Å
α angle
76.53
°
β angle
94.47
°
γ angle
97.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2H4Ir
Zn
4.00 · 28.6%
H
8.00 · 57.1%
Ir
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0969
eV/atom
Formation energy
-0.0611
eV/atom
Corrected total energy
-49.6080
eV
Raw total energy
-49.6080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2335
eV
DOS at Fermi level
1.9731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_5588_spg1

Decomposition

Zn2Ir Zn2H5Ir

Computed at

2024-05-29 07:46:20.512282

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: agm007292640).

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 agm007292640
data_agm007292640
_cell_length_a     4.62265
_cell_length_b     6.03007
_cell_length_c     5.19327
_cell_angle_alpha  76.52858
_cell_angle_beta   94.46962
_cell_angle_gamma  97.17916
_cell_volume       139.49640
_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 0.61995 0.98119 0.18226 1.00000
  Zn2 Zn 0.19495 0.76649 0.51663 1.00000
  Zn3 Zn 0.77595 0.16401 0.55773 1.00000
  Zn4 Zn 0.86255 0.48272 0.87375 1.00000
  H1 H 0.37066 0.72251 0.09260 1.00000
  H2 H 0.14429 0.31469 0.44819 1.00000
  H3 H 0.91484 0.63345 0.19125 1.00000
  H4 H 0.11019 0.16099 0.00665 1.00000
  H5 H 0.75323 0.89063 0.83868 1.00000
  H6 H 0.51157 0.55092 0.54806 1.00000
  H7 H 0.31885 0.03441 0.73405 1.00000
  H8 H 0.51455 0.36101 0.02664 1.00000
  Ir1 Ir 0.32889 0.32660 0.73763 1.00000
  Ir2 Ir 0.07952 0.86040 0.99588 1.00000
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