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Cs3RbH

Alexandria ALEX

Alex-ID: agm005757078 · Space group: Pma2 (#28)

Basic Information

Formula
Cs3RbH
Alex-ID
agm005757078
Elements
3
Sites
10
Space group
Pma2 (#28)
Crystal system
orthorhombic
Volume
749.09
ų
Cell a
9.2783
Å
Cell b
8.9749
Å
Cell c
8.9957
Å
α angle
90.01
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3RbH
Cs
6.00 · 60.0%
Rb
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-0.0239
eV/atom
Corrected total energy
-13.7921
eV
Raw total energy
-13.7921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
7.6015
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC3_2064_spg1

Decomposition

RbH Cs

Computed at

2023-07-04 05:08:40.775243

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: agm005757078).

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 agm005757078
data_agm005757078
_cell_length_a     9.27829
_cell_length_b     8.97488
_cell_length_c     8.99571
_cell_angle_alpha  90.01121
_cell_angle_beta   89.98586
_cell_angle_gamma  89.99007
_cell_volume       749.08623
_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 0.41950 0.43789 0.66713 1.00000
  Cs2 Cs 0.41928 0.11988 0.16691 1.00000
  Cs3 Cs 0.98887 0.27875 0.91715 1.00000
  Cs4 Cs 0.08788 0.77866 0.91687 1.00000
  Cs5 Cs 0.98891 0.27869 0.41717 1.00000
  Cs6 Cs 0.08798 0.77863 0.41686 1.00000
  Rb1 Rb 0.60521 0.62648 0.16710 1.00000
  Rb2 Rb 0.60515 0.93126 0.66699 1.00000
  H1 H 0.10319 0.50776 0.66711 1.00000
  H2 H 0.10313 0.04971 0.16709 1.00000
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