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RbCaH6

Alexandria ALEX

Alex-ID: agm095686595 · Space group: Cm (#8)

Basic Information

Formula
RbCaH6
Alex-ID
agm095686595
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
118.16
ų
Cell a
4.8059
Å
Cell b
4.8234
Å
Cell c
7.0426
Å
α angle
83.03
°
β angle
82.96
°
γ angle
46.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCaH6
Rb
1.00 · 12.5%
Ca
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2120
eV/atom
Formation energy
-0.1320
eV/atom
Corrected total energy
-23.4641
eV
Raw total energy
-23.4641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4259
eV
DOS at Fermi level
0.3287
Total magnetisation
0.9595
μB

Additional Information

Prototype ID

ABC6_790_spg12

Decomposition

RbH7 CaH2 RbH

Computed at

2025-06-26 14:21:03

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: agm095686595).

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 agm095686595
data_agm095686595
_cell_length_a     4.80592
_cell_length_b     4.82338
_cell_length_c     7.04264
_cell_angle_alpha  83.02614
_cell_angle_beta   82.96097
_cell_angle_gamma  46.90995
_cell_volume       118.16222
_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 0.72706 0.10785 0.48818 1.00000
  Ca1 Ca 0.50768 0.88090 0.01084 1.00000
  H1 H 0.44115 0.81655 0.32499 1.00000
  H2 H 0.15259 0.52299 0.15089 1.00000
  H3 H 0.06899 0.44172 0.21343 1.00000
  H4 H 0.06022 0.43209 0.82847 1.00000
  H5 H 0.31643 0.69534 0.77747 1.00000
  H6 H 0.39254 0.76922 0.70573 1.00000
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