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RbCrH6

Alexandria ALEX

Alex-ID: agm079753294 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
RbCrH6
Alex-ID
agm079753294
Elements
3
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
123.07
ų
Cell a
5.5102
Å
Cell b
5.5099
Å
Cell c
5.5100
Å
α angle
61.81
°
β angle
61.81
°
γ angle
61.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCrH6
Rb
1.00 · 12.5%
Cr
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4091
eV/atom
Formation energy
0.2627
eV/atom
Corrected total energy
-27.9277
eV
Raw total energy
-27.9277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1287
eV
DOS at Fermi level
0.7942
Total magnetisation
5.1028
μB

Additional Information

Prototype ID

ABC6_4_spg166

Decomposition

Rb3CrH8 RbH7 CrH

Computed at

2025-06-26 19:14:13

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: agm079753294).

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 agm079753294
data_agm079753294
_cell_length_a     5.51018
_cell_length_b     5.50995
_cell_length_c     5.50998
_cell_angle_alpha  61.80727
_cell_angle_beta   61.80518
_cell_angle_gamma  61.80516
_cell_volume       123.07489
_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 0.45184 0.45181 0.45182 1.00000
  Cr1 Cr 0.94259 0.94257 0.94259 1.00000
  H1 H 0.40085 0.90849 0.90848 1.00000
  H2 H 0.92993 0.52786 0.92993 1.00000
  H3 H 0.92994 0.92995 0.52787 1.00000
  H4 H 0.90852 0.40086 0.90850 1.00000
  H5 H 0.90850 0.90849 0.40085 1.00000
  H6 H 0.52783 0.92997 0.92996 1.00000
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