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Zn5HIr3

Alexandria ALEX

Alex-ID: agm007321600 · Space group: Cm (#8)

Basic Information

Formula
Zn5HIr3
Alex-ID
agm007321600
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
121.02
ų
Cell a
4.8313
Å
Cell b
4.8313
Å
Cell c
9.1434
Å
α angle
72.08
°
β angle
72.08
°
γ angle
36.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5HIr3
Zn
5.00 · 55.6%
H
1.00 · 11.1%
Ir
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1055
eV/atom
Formation energy
-0.1008
eV/atom
Corrected total energy
-37.1211
eV
Raw total energy
-37.1211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
2.6592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_351_spg8

Decomposition

Zn2Ir Zn2H5Ir ZnIr

Computed at

2024-03-17 01:20:50.060685

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: agm007321600).

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 agm007321600
data_agm007321600
_cell_length_a     4.83133
_cell_length_b     4.83133
_cell_length_c     9.14345
_cell_angle_alpha  72.08292
_cell_angle_beta   72.08292
_cell_angle_gamma  36.82949
_cell_volume       121.02226
_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 0.14344 0.14344 0.00337 1.00000
  Zn2 Zn 0.80653 0.80653 0.77392 1.00000
  Zn3 Zn 0.79074 0.79074 0.43397 1.00000
  Zn4 Zn 0.80239 0.80239 0.13388 1.00000
  Zn5 Zn 0.12863 0.12863 0.66709 1.00000
  H1 H 0.59153 0.59153 0.35601 1.00000
  Ir1 Ir 0.46570 0.46570 0.54846 1.00000
  Ir2 Ir 0.48584 0.48584 0.22698 1.00000
  Ir3 Ir 0.46680 0.46680 0.89880 1.00000
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