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RbCrH8(NO4)2

Alexandria ALEX

Alex-ID: agm005269673 · Space group: I-42m (#121)

Basic Information

Formula
RbCrH8(NO4)2
Alex-ID
agm005269673
Elements
5
Sites
20
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
218.64
ų
Cell a
6.7268
Å
Cell b
6.7268
Å
Cell c
6.7268
Å
α angle
118.91
°
β angle
118.91
°
γ angle
91.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCrH8(NO4)2
Rb
1.00 · 5.0%
Cr
1.00 · 5.0%
H
8.00 · 40.0%
N
2.00 · 10.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.4906
eV/atom
Formation energy
-0.9724
eV/atom
Corrected total energy
-111.5281
eV
Raw total energy
-103.8967
eV

Electronic Structure

Indirect band gap
1.6938
eV
Direct band gap
1.7008
eV
DOS at Fermi level
0.0000
Total magnetisation
0.9345
μB

Additional Information

Prototype ID

ABC2D8E8_3_spg121

Decomposition

RbNO3 RbN6 CrHO2 H2O N2

Computed at

2023-05-08 01:45:29.751749

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: agm005269673).

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 agm005269673
data_agm005269673
_cell_length_a     6.72681
_cell_length_b     6.72681
_cell_length_c     6.72681
_cell_angle_alpha  118.91410
_cell_angle_beta   118.91410
_cell_angle_gamma  91.89135
_cell_volume       218.63904
_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 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.18795 0.77873 0.34388 1.00000
  H2 H 0.43486 0.84408 0.65612 1.00000
  H3 H 0.15592 0.81205 0.59078 1.00000
  H4 H 0.56514 0.22127 0.40922 1.00000
  H5 H 0.22127 0.56514 0.40922 1.00000
  H6 H 0.81205 0.15592 0.59078 1.00000
  H7 H 0.77873 0.18795 0.34388 1.00000
  H8 H 0.84408 0.43486 0.65612 1.00000
  N1 N 0.25000 0.75000 0.50000 1.00000
  N2 N 0.75000 0.25000 0.50000 1.00000
  O1 O 0.99897 0.71309 0.00000 1.00000
  O2 O 0.71309 0.99897 0.00000 1.00000
  O3 O 0.00103 0.00103 0.71412 1.00000
  O4 O 0.28691 0.28691 0.28588 1.00000
  O5 O 0.20095 0.79601 0.00000 1.00000
  O6 O 0.79601 0.20095 0.00000 1.00000
  O7 O 0.79905 0.79905 0.59507 1.00000
  O8 O 0.20399 0.20399 0.40493 1.00000
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