Cs5(RbH3)2

Alexandria ALEX

Alex-ID: agm005673386 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Cs5(RbH3)2

Alex-ID

agm005673386

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

928.43

Å³

Cell a

7.8692

Cell b

7.8692

Cell c

15.8457

α angle

97.49

β angle

97.49

γ angle

73.53

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs5(RbH3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0648

eV/atom

Formation energy

-0.1458

eV/atom

Corrected total energy

-55.1031

Raw total energy

-55.1031

Electronic Structure

Indirect band gap

0.0263

Direct band gap

0.2145

DOS at Fermi level

2.1627

Total magnetisation

1.9391

μB

Additional Information

Prototype ID

A2B5C6_93_spg15

Decomposition

RbH Cs CsH

Computed at

2023-06-19 17:41:39.855729

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: agm005673386).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005673386
data_agm005673386
_cell_length_a     7.86918
_cell_length_b     7.86918
_cell_length_c     15.84570
_cell_angle_alpha  97.48874
_cell_angle_beta   97.48873
_cell_angle_gamma  73.52939
_cell_volume       928.42725
_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
  Cs1 Cs 0.60269 0.34761 0.89884 1.00000
  Cs2 Cs 0.65239 0.39731 0.60116 1.00000
  Cs3 Cs 0.39731 0.65239 0.10116 1.00000
  Cs4 Cs 0.34761 0.60269 0.39884 1.00000
  Cs5 Cs 0.69849 0.93083 0.71596 1.00000
  Cs6 Cs 0.06917 0.30151 0.78404 1.00000
  Cs7 Cs 0.30151 0.06917 0.28404 1.00000
  Cs8 Cs 0.93083 0.69849 0.21596 1.00000
  Cs9 Cs 0.26305 0.73695 0.75000 1.00000
  Cs10 Cs 0.73695 0.26305 0.25000 1.00000
  Rb1 Rb 0.22148 0.12506 0.53612 1.00000
  Rb2 Rb 0.87494 0.77852 0.96388 1.00000
  Rb3 Rb 0.77852 0.87494 0.46388 1.00000
  Rb4 Rb 0.12506 0.22148 0.03612 1.00000
  H1 H 0.96594 0.04106 0.63040 1.00000
  H2 H 0.95894 0.03406 0.86960 1.00000
  H3 H 0.03406 0.95894 0.36960 1.00000
  H4 H 0.04106 0.96594 0.13040 1.00000
  H5 H 0.40529 0.29327 0.70815 1.00000
  H6 H 0.70673 0.59471 0.79185 1.00000
  H7 H 0.59471 0.70673 0.29185 1.00000
  H8 H 0.29327 0.40529 0.20815 1.00000
  H9 H 0.49034 0.79085 0.56262 1.00000
  H10 H 0.20915 0.50966 0.93738 1.00000
  H11 H 0.50966 0.20915 0.43738 1.00000
  H12 H 0.79085 0.49034 0.06262 1.00000

Get direct link