Navigation

HEAS Data Platform · Materials Science Database

CsRb3H4

Alexandria ALEX

Alex-ID: agm006016325 · Space group: I4/mmm (#139)

Basic Information

Formula
CsRb3H4
Alex-ID
agm006016325
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
226.98
ų
Cell a
6.1062
Å
Cell b
6.1062
Å
Cell c
7.4622
Å
α angle
114.13
°
β angle
114.13
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb3H4
Cs
1.00 · 12.5%
Rb
3.00 · 37.5%
H
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.2224
eV/atom
Corrected total energy
-18.4970
eV
Raw total energy
-18.4970
eV

Electronic Structure

Indirect band gap
2.6937
eV
Direct band gap
2.6943
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_401_spg121

Decomposition

RbH CsH

Computed at

2023-07-10 09:25:05.014611

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: agm006016325).

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 agm006016325
data_agm006016325
_cell_length_a     6.10622
_cell_length_b     6.10623
_cell_length_c     7.46219
_cell_angle_alpha  114.12849
_cell_angle_beta   114.12862
_cell_angle_gamma  90.05036
_cell_volume       226.97832
_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 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00001 1.00000
  Rb2 Rb 0.74999 0.24999 0.49999 1.00000
  Rb3 Rb 0.25000 0.75000 0.50000 1.00000
  H1 H 1.00000 0.50000 1.00000 1.00000
  H2 H 0.50000 1.00000 1.00000 1.00000
  H3 H 0.25940 0.25940 0.51881 1.00000
  H4 H 0.74060 0.74060 0.48120 1.00000
Get direct link