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RbZnHIrO

Alexandria ALEX

Alex-ID: agm002082811 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
RbZnHIrO
Alex-ID
agm002082811
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
196.95
ų
Cell a
6.2823
Å
Cell b
3.2179
Å
Cell c
9.8111
Å
α angle
90.00
°
β angle
96.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZnHIrO
Rb
2.00 · 20.0%
Zn
2.00 · 20.0%
H
2.00 · 20.0%
Ir
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5329
eV/atom
Formation energy
-0.4856
eV/atom
Corrected total energy
-43.4653
eV
Raw total energy
-42.0607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1362
eV
DOS at Fermi level
1.3741
Total magnetisation
1.5538
μB

Additional Information

Prototype ID

ABCDE_1162_spg8

Decomposition

ZnIr RbHO

Computed at

2021-11-09 12:05:44.108858

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: agm002082811).

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 agm002082811
data_agm002082811
_cell_length_a     6.28227
_cell_length_b     3.21792
_cell_length_c     9.81112
_cell_angle_alpha  90.00000
_cell_angle_beta   96.79720
_cell_angle_gamma  90.00000
_cell_volume       196.94617
_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 0.35817 0.00000 0.10063 1.00000
  Rb2 Rb 0.35817 0.50000 0.60063 1.00000
  Zn1 Zn 0.87115 0.00000 0.81724 1.00000
  Zn2 Zn 0.87115 0.50000 0.31724 1.00000
  H1 H 0.59687 0.00000 0.39407 1.00000
  H2 H 0.59687 0.50000 0.89407 1.00000
  Ir1 Ir 0.81970 0.00000 0.50367 1.00000
  Ir2 Ir 0.81970 0.50000 0.00367 1.00000
  O1 O 0.03231 0.00000 0.66489 1.00000
  O2 O 0.03231 0.50000 0.16489 1.00000
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