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Rb(LiCa2)4

Alexandria ALEX

Alex-ID: agm097352863 · Space group: Pm (#6)

Basic Information

Formula
Rb(LiCa2)4
Alex-ID
agm097352863
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
506.94
ų
Cell a
3.9313
Å
Cell b
11.9671
Å
Cell c
12.7538
Å
α angle
57.66
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(LiCa2)4
Rb
1.00 · 7.7%
Li
4.00 · 30.8%
Ca
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0979
eV/atom
Formation energy
0.0923
eV/atom
Corrected total energy
-23.4393
eV
Raw total energy
-23.4393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8545
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C8_1504_spg8

Decomposition

Li2Ca Rb Ca

Computed at

2025-06-16 10:06:18

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: agm097352863).

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 agm097352863
data_agm097352863
_cell_length_a     3.93134
_cell_length_b     11.96708
_cell_length_c     12.75384
_cell_angle_alpha  57.65735
_cell_angle_beta   89.99513
_cell_angle_gamma  89.99361
_cell_volume       506.93976
_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 0.30612 0.08692 0.91001 1.00000
  Li1 Li 0.80730 0.73415 0.09501 1.00000
  Li2 Li 0.30767 0.60806 0.00676 1.00000
  Li3 Li 0.80773 0.41358 0.63459 1.00000
  Li4 Li 0.80816 0.00585 0.45450 1.00000
  Ca1 Ca 0.30804 0.16944 0.19126 1.00000
  Ca2 Ca 0.30773 0.55832 0.37164 1.00000
  Ca3 Ca 0.30783 0.69877 0.59392 1.00000
  Ca4 Ca 0.30808 0.18024 0.54564 1.00000
  Ca5 Ca 0.80779 0.86084 0.28386 1.00000
  Ca6 Ca 0.80795 0.39388 0.24128 1.00000
  Ca7 Ca 0.80796 0.45308 0.90070 1.00000
  Ca8 Ca 0.80763 0.83688 0.77082 1.00000
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