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Cs2RbCuH4

Alexandria ALEX

Alex-ID: agm007142160 · Space group: Cmcm (#63)

Basic Information

Formula
Cs2RbCuH4
Alex-ID
agm007142160
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
426.12
ų
Cell a
13.1702
Å
Cell b
4.4769
Å
Cell c
7.5659
Å
α angle
72.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbCuH4
Cs
4.00 · 25.0%
Rb
2.00 · 12.5%
Cu
2.00 · 12.5%
H
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-0.1830
eV/atom
Corrected total energy
-42.5259
eV
Raw total energy
-42.5259
eV

Electronic Structure

Indirect band gap
1.8306
eV
Direct band gap
1.8795
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_1118_spg4

Decomposition

CsH CsCuH2 RbH

Computed at

2024-04-07 06:25:16

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: agm007142160).

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 agm007142160
data_agm007142160
_cell_length_a     13.17025
_cell_length_b     4.47691
_cell_length_c     7.56594
_cell_angle_alpha  72.78658
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       426.12210
_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 0.17930 0.36561 0.26803 1.00000
  Cs2 Cs 0.67949 0.63415 0.73210 1.00000
  Cs3 Cs 0.32051 0.63415 0.73210 1.00000
  Cs4 Cs 0.82070 0.36561 0.26803 1.00000
  Rb1 Rb 0.00000 0.08314 0.83072 1.00000
  Rb2 Rb 0.50000 0.91684 0.16966 1.00000
  Cu1 Cu 0.00000 0.76029 0.47697 1.00000
  Cu2 Cu 0.50000 0.23974 0.52301 1.00000
  H1 H 0.60473 0.29950 0.40590 1.00000
  H2 H 0.10469 0.70080 0.59409 1.00000
  H3 H 0.89531 0.70080 0.59409 1.00000
  H4 H 0.39527 0.29950 0.40590 1.00000
  H5 H 0.24949 0.00004 0.99966 1.00000
  H6 H 0.75051 0.00004 0.99966 1.00000
  H7 H 0.00000 0.87375 0.25181 1.00000
  H8 H 0.50000 0.12606 0.74819 1.00000
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