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ZnH6Ir2Rh

Alexandria ALEX

Alex-ID: agm007690355 · Space group: P1 (#1)

Basic Information

Formula
ZnH6Ir2Rh
Alex-ID
agm007690355
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
109.46
ų
Cell a
4.8301
Å
Cell b
4.7662
Å
Cell c
5.1709
Å
α angle
72.41
°
β angle
76.96
°
γ angle
78.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnH6Ir2Rh
Zn
1.00 · 10.0%
H
6.00 · 60.0%
Ir
2.00 · 20.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1695
eV/atom
Formation energy
0.0640
eV/atom
Corrected total energy
-45.1501
eV
Raw total energy
-45.1501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_957_spg1

Decomposition

Zn(H2Rh)2 ZnH5Ir H8Rh3 Ir

Computed at

2024-03-16 01:07:07.305084

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: agm007690355).

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 agm007690355
data_agm007690355
_cell_length_a     4.83005
_cell_length_b     4.76622
_cell_length_c     5.17089
_cell_angle_alpha  72.41492
_cell_angle_beta   76.95932
_cell_angle_gamma  78.57377
_cell_volume       109.46285
_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 0.53536 0.37309 0.20252 1.00000
  H1 H 0.49514 0.07417 0.87672 1.00000
  H2 H 0.96125 0.19583 0.69515 1.00000
  H3 H 0.98473 0.60409 0.25613 1.00000
  H4 H 0.19983 0.90276 0.36488 1.00000
  H5 H 0.71184 0.78915 0.58719 1.00000
  H6 H 0.26543 0.55534 0.85345 1.00000
  Ir1 Ir 0.59321 0.41278 0.70427 1.00000
  Ir2 Ir 0.09531 0.56391 0.53647 1.00000
  Rh1 Rh 0.34262 0.98414 0.62593 1.00000
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