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RbZnH6Ir

Alexandria ALEX

Alex-ID: agm007660299 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
RbZnH6Ir
Alex-ID
agm007660299
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
114.77
ų
Cell a
4.6425
Å
Cell b
4.6444
Å
Cell c
6.1531
Å
α angle
89.05
°
β angle
89.43
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZnH6Ir
Rb
1.00 · 11.1%
Zn
1.00 · 11.1%
H
6.00 · 66.7%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-0.3039
eV/atom
Corrected total energy
-33.2799
eV
Raw total energy
-33.2799
eV

Electronic Structure

Indirect band gap
2.7996
eV
Direct band gap
3.1792
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_713_spg143

Decomposition

RbZnH6Ir

Computed at

2024-02-09 07:58:19

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: agm007660299).

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 agm007660299
data_agm007660299
_cell_length_a     4.64248
_cell_length_b     4.64440
_cell_length_c     6.15314
_cell_angle_alpha  89.04626
_cell_angle_beta   89.42508
_cell_angle_gamma  120.07189
_cell_volume       114.77152
_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
  Rb1 Rb 0.98724 0.00266 0.99986 1.00000
  Zn1 Zn 0.33129 0.66739 0.49990 1.00000
  H1 H 0.93349 0.60046 0.67939 1.00000
  H2 H 0.39365 0.07305 0.32238 1.00000
  H3 H 0.70317 0.65222 0.35211 1.00000
  H4 H 0.96482 0.34353 0.33396 1.00000
  H5 H 0.35385 0.29548 0.65317 1.00000
  H6 H 0.66400 0.03290 0.65940 1.00000
  Ir1 Ir 0.66872 0.33236 0.49991 1.00000
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