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RbCrH6

Alexandria ALEX

Alex-ID: agm079303617 · Space group: P1 (#1)

Basic Information

Formula
RbCrH6
Alex-ID
agm079303617
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
111.78
ų
Cell a
3.5218
Å
Cell b
7.0613
Å
Cell c
6.5545
Å
α angle
135.55
°
β angle
94.01
°
γ angle
94.78
°

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
0.2482
eV/atom
Formation energy
0.1019
eV/atom
Corrected total energy
-29.2145
eV
Raw total energy
-29.2145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4916
eV
DOS at Fermi level
0.6990
Total magnetisation
4.9603
μB

Additional Information

Prototype ID

ABC6_1902_spg1

Decomposition

Rb3CrH8 RbH7 CrH

Computed at

2025-06-27 10:34:31

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: agm079303617).

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 agm079303617
data_agm079303617
_cell_length_a     3.52178
_cell_length_b     7.06127
_cell_length_c     6.55453
_cell_angle_alpha  135.55141
_cell_angle_beta   94.01087
_cell_angle_gamma  94.77592
_cell_volume       111.77518
_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 0.65340 0.32846 0.94116 1.00000
  Cr1 Cr 0.04115 0.05661 0.26496 1.00000
  H1 H 0.31297 0.57542 0.45090 1.00000
  H2 H 0.91963 0.79829 0.83197 1.00000
  H3 H 0.55984 0.16221 0.26998 1.00000
  H4 H 0.93699 0.68225 0.82444 1.00000
  H5 H 0.29329 0.69415 0.46956 1.00000
  H6 H 0.03273 0.95261 0.44702 1.00000
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