Navigation

HEAS Data Platform · Materials Science Database

Zr(HIr2)3

Alexandria ALEX

Alex-ID: agm007333689 · Space group: P1 (#1)

Basic Information

Formula
Zr(HIr2)3
Alex-ID
agm007333689
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
117.88
ų
Cell a
4.9766
Å
Cell b
4.9250
Å
Cell c
4.9882
Å
α angle
98.91
°
β angle
97.38
°
γ angle
98.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(HIr2)3
Zr
1.00 · 10.0%
H
3.00 · 30.0%
Ir
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2181
eV/atom
Formation energy
-0.0696
eV/atom
Corrected total energy
-72.1293
eV
Raw total energy
-72.1293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_142_spg146

Decomposition

Zr2HIr6 Ir H2

Computed at

2024-03-05 10:27:41.250079

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: agm007333689).

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 agm007333689
data_agm007333689
_cell_length_a     4.97662
_cell_length_b     4.92500
_cell_length_c     4.98822
_cell_angle_alpha  98.90975
_cell_angle_beta   97.37784
_cell_angle_gamma  98.87523
_cell_volume       117.87756
_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 0.79498 0.29307 0.15651 1.00000
  H1 H 0.59925 0.32315 0.73239 1.00000
  H2 H 0.76167 0.85605 0.21862 1.00000
  H3 H 0.12564 0.82629 0.97575 1.00000
  Ir1 Ir 0.35359 0.43822 0.43937 1.00000
  Ir2 Ir 0.12139 0.88040 0.34385 1.00000
  Ir3 Ir 0.20936 0.15750 0.86261 1.00000
  Ir4 Ir 0.47125 0.68799 0.98518 1.00000
  Ir5 Ir 0.65227 0.98031 0.58180 1.00000
  Ir6 Ir 0.91061 0.55703 0.70392 1.00000
Get direct link