Navigation

HEAS Data Platform · Materials Science Database

Zn3H4Ir3

Alexandria ALEX

Alex-ID: agm006363641 · Space group: P1 (#1)

Basic Information

Formula
Zn3H4Ir3
Alex-ID
agm006363641
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
116.08
ų
Cell a
4.9752
Å
Cell b
5.0073
Å
Cell c
5.6848
Å
α angle
107.20
°
β angle
106.65
°
γ angle
108.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3H4Ir3
Zn
3.00 · 30.0%
H
4.00 · 40.0%
Ir
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-0.0815
eV/atom
Corrected total energy
-44.1920
eV
Raw total energy
-44.1920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_39_spg8

Decomposition

Zn2H5Ir Ir ZnIr

Computed at

2024-02-24 13:44:06

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: agm006363641).

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 agm006363641
data_agm006363641
_cell_length_a     4.97523
_cell_length_b     5.00729
_cell_length_c     5.68482
_cell_angle_alpha  107.19766
_cell_angle_beta   106.65350
_cell_angle_gamma  108.80848
_cell_volume       116.08443
_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 0.90412 0.54532 0.11887 1.00000
  Zn2 Zn 0.87807 0.50780 0.61291 1.00000
  Zn3 Zn 0.40093 0.02460 0.11793 1.00000
  H1 H 0.84059 0.94763 0.46272 1.00000
  H2 H 0.81357 0.95646 0.92917 1.00000
  H3 H 0.29718 0.36898 0.91284 1.00000
  H4 H 0.46298 0.81652 0.57471 1.00000
  Ir1 Ir 0.46874 0.59578 0.27110 1.00000
  Ir2 Ir 0.46024 0.59682 0.76049 1.00000
  Ir3 Ir 0.99190 0.13433 0.28253 1.00000
Get direct link