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Rb(Ca2H)4

Alexandria ALEX

Alex-ID: agm097550441 · Space group: P1 (#1)

Basic Information

Formula
Rb(Ca2H)4
Alex-ID
agm097550441
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
384.47
ų
Cell a
3.7515
Å
Cell b
10.9645
Å
Cell c
11.1082
Å
α angle
57.77
°
β angle
95.78
°
γ angle
94.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Ca2H)4
Rb
1.00 · 7.7%
Ca
8.00 · 61.5%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1372
eV/atom
Formation energy
-0.1660
eV/atom
Corrected total energy
-32.1005
eV
Raw total energy
-32.1005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_352_spg2

Decomposition

CaH2 Rb Ca

Computed at

2025-06-15 15:15:00

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: agm097550441).

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 agm097550441
data_agm097550441
_cell_length_a     3.75145
_cell_length_b     10.96451
_cell_length_c     11.10815
_cell_angle_alpha  57.76962
_cell_angle_beta   95.78084
_cell_angle_gamma  94.02008
_cell_volume       384.46665
_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 0.65129 0.94170 0.93837 1.00000
  Ca1 Ca 0.40877 0.31132 0.24923 1.00000
  Ca2 Ca 0.82675 0.59151 0.92399 1.00000
  Ca3 Ca 0.61610 0.63396 0.57383 1.00000
  Ca4 Ca 0.67957 0.27098 0.60867 1.00000
  Ca5 Ca 0.76221 0.99328 0.23311 1.00000
  Ca6 Ca 0.05823 0.59126 0.28197 1.00000
  Ca7 Ca 0.22837 0.29006 0.90187 1.00000
  Ca8 Ca 0.21468 0.92013 0.59181 1.00000
  H1 H 0.22358 0.04195 0.08061 1.00000
  H2 H 0.91935 0.45826 0.17573 1.00000
  H3 H 0.19827 0.18399 0.76468 1.00000
  H4 H 0.71282 0.77159 0.67612 1.00000
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