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Li2H7Ir

Alexandria ALEX

Alex-ID: agm006202425 · Space group: Fmm2 (#42)

Basic Information

Formula
Li2H7Ir
Alex-ID
agm006202425
Elements
3
Sites
10
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
80.05
ų
Cell a
4.8839
Å
Cell b
4.7755
Å
Cell c
4.7857
Å
α angle
91.09
°
β angle
60.17
°
γ angle
119.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2H7Ir
H
7.00 · 70.0%
Ir
1.00 · 10.0%
Li
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-0.3941
eV/atom
Corrected total energy
-39.3078
eV
Raw total energy
-39.3078
eV

Electronic Structure

Indirect band gap
3.6886
eV
Direct band gap
4.2292
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_879_spg42

Decomposition

Li2H7Ir

Computed at

2023-12-31 14:22:59

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: agm006202425).

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 agm006202425
data_agm006202425
_cell_length_a     4.88395
_cell_length_b     4.77551
_cell_length_c     4.78570
_cell_angle_alpha  91.08857
_cell_angle_beta   60.16638
_cell_angle_gamma  119.81091
_cell_volume       80.05468
_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
  H1 H 0.02159 0.65691 0.19451 1.00000
  H2 H 0.02062 0.07403 0.88024 1.00000
  H3 H 0.50183 0.64536 0.71910 1.00000
  H4 H 0.01228 0.23248 0.24998 1.00000
  H5 H 0.03351 0.70555 0.76756 1.00000
  H6 H 0.54458 0.17659 0.18421 1.00000
  H7 H 0.02839 0.32796 0.61673 1.00000
  Ir1 Ir 0.02325 0.40882 0.94987 1.00000
  Li1 Li 0.52591 0.16840 0.70541 1.00000
  Li2 Li 0.52043 0.66130 0.20053 1.00000
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