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RbCa2H3

Alexandria ALEX

Alex-ID: agm006445484 · Space group: C2/m (#12)

Basic Information

Formula
RbCa2H3
Alex-ID
agm006445484
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.70
ų
Cell a
8.6637
Å
Cell b
8.6637
Å
Cell c
9.4864
Å
α angle
74.82
°
β angle
74.82
°
γ angle
25.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCa2H3
Rb
2.00 · 16.7%
Ca
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1477
eV/atom
Formation energy
-0.3450
eV/atom
Corrected total energy
-33.5212
eV
Raw total energy
-33.5212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
4.9397
Total magnetisation
0.6431
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

CaH2 Rb Ca

Computed at

2024-02-27 10:27:01

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: agm006445484).

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 agm006445484
data_agm006445484
_cell_length_a     8.66368
_cell_length_b     8.66368
_cell_length_c     9.48640
_cell_angle_alpha  74.82052
_cell_angle_beta   74.82052
_cell_angle_gamma  25.35253
_cell_volume       293.70155
_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 0.16509 0.16509 0.88479 1.00000
  Rb2 Rb 0.83491 0.83491 0.11521 1.00000
  Ca1 Ca 0.48724 0.48724 0.70151 1.00000
  Ca2 Ca 0.51276 0.51276 0.29849 1.00000
  Ca3 Ca 0.15765 0.15765 0.48134 1.00000
  Ca4 Ca 0.84235 0.84235 0.51866 1.00000
  H1 H 0.69942 0.69942 0.59939 1.00000
  H2 H 0.05987 0.05987 0.69622 1.00000
  H3 H 0.42129 0.42129 0.52402 1.00000
  H4 H 0.57871 0.57871 0.47598 1.00000
  H5 H 0.94013 0.94013 0.30378 1.00000
  H6 H 0.30058 0.30058 0.40061 1.00000
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