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Zn3H3Ir4

Alexandria ALEX

Alex-ID: agm006353606 · Space group: P1 (#1)

Basic Information

Formula
Zn3H3Ir4
Alex-ID
agm006353606
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
116.81
ų
Cell a
4.6195
Å
Cell b
5.1879
Å
Cell c
5.6253
Å
α angle
105.88
°
β angle
89.96
°
γ angle
114.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3H3Ir4
Zn
3.00 · 30.0%
H
3.00 · 30.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
-0.0562
eV/atom
Corrected total energy
-49.5596
eV
Raw total energy
-49.5596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_31_spg1

Decomposition

Zn2H5Ir Ir ZnIr

Computed at

2024-02-24 10:18:08

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: agm006353606).

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 agm006353606
data_agm006353606
_cell_length_a     4.61952
_cell_length_b     5.18791
_cell_length_c     5.62527
_cell_angle_alpha  105.88239
_cell_angle_beta   89.95523
_cell_angle_gamma  114.68983
_cell_volume       116.81462
_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 0.14066 0.23967 0.42268 1.00000
  Zn2 Zn 0.69002 0.69454 0.03798 1.00000
  Zn3 Zn 0.71000 0.71022 0.54879 1.00000
  H1 H 0.04372 0.36976 0.78445 1.00000
  H2 H 0.37331 0.16892 0.90448 1.00000
  H3 H 0.03007 0.36409 0.12829 1.00000
  Ir1 Ir 0.62575 0.20265 0.17153 1.00000
  Ir2 Ir 0.21378 0.74323 0.80437 1.00000
  Ir3 Ir 0.63056 0.20249 0.66065 1.00000
  Ir4 Ir 0.20806 0.74539 0.29974 1.00000
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