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Rb4CrH6

Alexandria ALEX

Alex-ID: agm006520171 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Rb4CrH6
Alex-ID
agm006520171
Elements
3
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
517.87
ų
Cell a
8.0334
Å
Cell b
8.0334
Å
Cell c
8.0334
Å
α angle
88.43
°
β angle
88.43
°
γ angle
88.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4CrH6
Rb
8.00 · 36.4%
Cr
2.00 · 9.1%
H
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-0.1506
eV/atom
Corrected total energy
-69.1777
eV
Raw total energy
-69.1777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1231
Total magnetisation
6.7655
μB

Additional Information

Prototype ID

AB4C6_124_spg167

Decomposition

Rb3CrH6 Cr RbH

Computed at

2024-02-28 08:55:23.135669

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: agm006520171).

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 agm006520171
data_agm006520171
_cell_length_a     8.03339
_cell_length_b     8.03339
_cell_length_c     8.03339
_cell_angle_alpha  88.43329
_cell_angle_beta   88.43329
_cell_angle_gamma  88.43329
_cell_volume       517.86623
_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 0.25000 0.65687 0.84313 1.00000
  Rb2 Rb 0.34313 0.15687 0.75000 1.00000
  Rb3 Rb 0.15687 0.75000 0.34313 1.00000
  Rb4 Rb 0.75000 0.75000 0.75000 1.00000
  Rb5 Rb 0.25000 0.25000 0.25000 1.00000
  Rb6 Rb 0.84313 0.25000 0.65687 1.00000
  Rb7 Rb 0.65687 0.84313 0.25000 1.00000
  Rb8 Rb 0.75000 0.34313 0.15687 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.04246 0.21269 0.95876 1.00000
  H2 H 0.04124 0.95754 0.78731 1.00000
  H3 H 0.28731 0.45754 0.54124 1.00000
  H4 H 0.78731 0.04124 0.95754 1.00000
  H5 H 0.54246 0.45876 0.71269 1.00000
  H6 H 0.45876 0.71269 0.54246 1.00000
  H7 H 0.54124 0.28731 0.45754 1.00000
  H8 H 0.45754 0.54124 0.28731 1.00000
  H9 H 0.21269 0.95876 0.04246 1.00000
  H10 H 0.71269 0.54246 0.45876 1.00000
  H11 H 0.95876 0.04246 0.21269 1.00000
  H12 H 0.95754 0.78731 0.04124 1.00000
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