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ZrHIr3

Alexandria ALEX

Alex-ID: agm005752006 · Space group: R3m (#160)

Basic Information

Formula
ZrHIr3
Alex-ID
agm005752006
Elements
3
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
132.74
ų
Cell a
5.7059
Å
Cell b
5.7059
Å
Cell c
5.7059
Å
α angle
119.54
°
β angle
119.54
°
γ angle
60.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrHIr3
Zr
2.00 · 20.0%
H
2.00 · 20.0%
Ir
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.5576
eV/atom
Corrected total energy
-82.3181
eV
Raw total energy
-82.3181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0645
eV
DOS at Fermi level
3.5119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2434_spg160

Decomposition

Zr2HIr6 H2

Computed at

2023-07-04 05:17:20.691039

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: agm005752006).

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 agm005752006
data_agm005752006
_cell_length_a     5.70593
_cell_length_b     5.70594
_cell_length_c     5.70594
_cell_angle_alpha  119.53656
_cell_angle_beta   119.53696
_cell_angle_gamma  60.46302
_cell_volume       132.73631
_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 0.48833 0.62254 0.91277 1.00000
  Zr2 Zr 0.98932 0.12355 0.41175 1.00000
  H1 H 0.70267 0.83689 0.69843 1.00000
  H2 H 0.14753 0.28178 0.25353 1.00000
  Ir1 Ir 0.98319 0.64247 0.41791 1.00000
  Ir2 Ir 0.50824 0.11741 0.41790 1.00000
  Ir3 Ir 0.98319 0.11740 0.89283 1.00000
  Ir4 Ir 0.48365 0.61788 0.40354 1.00000
  Ir5 Ir 0.48365 0.13177 0.91743 1.00000
  Ir6 Ir 0.99755 0.61787 0.91743 1.00000
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