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Zr(H2Ir3)2

Alexandria ALEX

Alex-ID: agm006502181 · Space group: P1 (#1)

Basic Information

Formula
Zr(H2Ir3)2
Alex-ID
agm006502181
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
121.68
ų
Cell a
4.9063
Å
Cell b
5.2179
Å
Cell c
5.0072
Å
α angle
100.03
°
β angle
98.82
°
γ angle
100.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(H2Ir3)2
Zr
1.00 · 9.1%
H
4.00 · 36.4%
Ir
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2177
eV/atom
Formation energy
-0.0439
eV/atom
Corrected total energy
-75.1555
eV
Raw total energy
-75.1555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0619
eV
DOS at Fermi level
7.5193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_187_spg121

Decomposition

Zr2HIr6 Ir H2

Computed at

2024-02-27 21:24:26.067170

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: agm006502181).

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 agm006502181
data_agm006502181
_cell_length_a     4.90627
_cell_length_b     5.21793
_cell_length_c     5.00723
_cell_angle_alpha  100.02898
_cell_angle_beta   98.82362
_cell_angle_gamma  100.79454
_cell_volume       121.68127
_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
  Zr1 Zr 0.92452 0.08510 0.09001 1.00000
  H1 H 0.07725 0.08112 0.70745 1.00000
  H2 H 0.95436 0.65965 0.92276 1.00000
  H3 H 0.51595 0.18091 0.04476 1.00000
  H4 H 0.52743 0.52110 0.28571 1.00000
  Ir1 Ir 0.78753 0.81358 0.49528 1.00000
  Ir2 Ir 0.35372 0.89321 0.76792 1.00000
  Ir3 Ir 0.49212 0.19796 0.40700 1.00000
  Ir4 Ir 0.60470 0.49666 0.91820 1.00000
  Ir5 Ir 0.20550 0.67077 0.22746 1.00000
  Ir6 Ir 0.05702 0.40004 0.63360 1.00000
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