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RbCa2H7

Alexandria ALEX

Alex-ID: agm006201758 · Space group: P-1 (#2)

Basic Information

Formula
RbCa2H7
Alex-ID
agm006201758
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
170.75
ų
Cell a
5.9582
Å
Cell b
4.1766
Å
Cell c
11.0110
Å
α angle
118.76
°
β angle
71.14
°
γ angle
134.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCa2H7
H
7.00 · 70.0%
Ca
2.00 · 20.0%
Rb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1209
eV/atom
Formation energy
-0.3406
eV/atom
Corrected total energy
-31.0555
eV
Raw total energy
-31.0555
eV

Electronic Structure

Indirect band gap
2.7156
eV
Direct band gap
2.7156
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1011_spg123

Decomposition

RbH7 CaH2 RbH

Computed at

2023-10-28 08:07:21

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: agm006201758).

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 agm006201758
data_agm006201758
_cell_length_a     5.95818
_cell_length_b     4.17664
_cell_length_c     11.01095
_cell_angle_alpha  118.76321
_cell_angle_beta   71.13873
_cell_angle_gamma  134.67629
_cell_volume       170.75494
_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
  H1 H 0.97614 0.79378 0.51179 1.00000
  H2 H 0.97040 0.91698 0.48145 1.00000
  H3 H 0.46122 0.58803 0.79645 1.00000
  H4 H 0.98437 0.13052 0.20416 1.00000
  H5 H 0.47332 0.85570 0.49685 1.00000
  H6 H 0.48521 0.12370 0.19730 1.00000
  H7 H 0.96205 0.58107 0.78954 1.00000
  Ca1 Ca 0.45805 0.97571 0.71020 1.00000
  Ca2 Ca 0.48842 0.73608 0.28355 1.00000
  Rb1 Rb 0.97321 0.35581 0.99686 1.00000
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