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ZnIn(H3Ir)2

Alexandria ALEX

Alex-ID: agm007707609 · Space group: C2/c (#15)

Basic Information

Formula
ZnIn(H3Ir)2
Alex-ID
agm007707609
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
204.03
ų
Cell a
6.5109
Å
Cell b
6.5109
Å
Cell c
4.8561
Å
α angle
87.38
°
β angle
87.38
°
γ angle
96.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnIn(H3Ir)2
Zn
2.00 · 10.0%
In
2.00 · 10.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1554
eV/atom
Formation energy
-0.0008
eV/atom
Corrected total energy
-82.4333
eV
Raw total energy
-82.4333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1250_spg15

Decomposition

InH6Ir ZnIr

Computed at

2024-03-05 20:05:51.859412

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: agm007707609).

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 agm007707609
data_agm007707609
_cell_length_a     6.51094
_cell_length_b     6.51094
_cell_length_c     4.85612
_cell_angle_alpha  87.37945
_cell_angle_beta   87.37945
_cell_angle_gamma  96.56075
_cell_volume       204.03088
_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 0.04032 0.95968 0.75000 1.00000
  Zn2 Zn 0.95968 0.04032 0.25000 1.00000
  In1 In 0.73628 0.26372 0.75000 1.00000
  In2 In 0.26372 0.73628 0.25000 1.00000
  H1 H 0.55185 0.04284 0.20198 1.00000
  H2 H 0.95716 0.44815 0.29802 1.00000
  H3 H 0.44815 0.95716 0.79802 1.00000
  H4 H 0.04284 0.55185 0.70198 1.00000
  H5 H 0.79440 0.66888 0.13120 1.00000
  H6 H 0.33112 0.20560 0.36880 1.00000
  H7 H 0.20560 0.33112 0.86880 1.00000
  H8 H 0.66888 0.79440 0.63120 1.00000
  H9 H 0.50623 0.63083 0.96994 1.00000
  H10 H 0.36917 0.49377 0.53006 1.00000
  H11 H 0.49377 0.36917 0.03006 1.00000
  H12 H 0.63083 0.50623 0.46994 1.00000
  Ir1 Ir 0.85438 0.65080 0.48542 1.00000
  Ir2 Ir 0.34920 0.14562 0.01458 1.00000
  Ir3 Ir 0.14562 0.34920 0.51458 1.00000
  Ir4 Ir 0.65080 0.85438 0.98542 1.00000
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