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RbCrH6

Alexandria ALEX

Alex-ID: agm076074034 · Space group: P1 (#1)

Basic Information

Formula
RbCrH6
Alex-ID
agm076074034
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
132.66
ų
Cell a
5.6362
Å
Cell b
5.5470
Å
Cell c
5.1540
Å
α angle
77.42
°
β angle
57.76
°
γ angle
86.77
°

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
0.2719
eV/atom
Formation energy
0.1256
eV/atom
Corrected total energy
-29.0250
eV
Raw total energy
-29.0250
eV

Electronic Structure

Indirect band gap
0.8201
eV
Direct band gap
0.9723
eV
DOS at Fermi level
-0.0137
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC6_4_spg166

Decomposition

Rb3CrH8 RbH7 CrH

Computed at

2025-06-27 13:08:48

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: agm076074034).

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 agm076074034
data_agm076074034
_cell_length_a     5.63619
_cell_length_b     5.54704
_cell_length_c     5.15403
_cell_angle_alpha  77.41525
_cell_angle_beta   57.75659
_cell_angle_gamma  86.76628
_cell_volume       132.66345
_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 0.14775 0.11506 0.28722 1.00000
  Cr1 Cr 0.49892 0.51281 0.46190 1.00000
  H1 H 0.65398 0.63712 0.67980 1.00000
  H2 H 0.20684 0.59705 0.43382 1.00000
  H3 H 0.76504 0.77397 0.08982 1.00000
  H4 H 0.54359 0.19533 0.56126 1.00000
  H5 H 0.87524 0.67171 0.06345 1.00000
  H6 H 0.55864 0.74695 0.67273 1.00000
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