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K2RbCd2H7

Alexandria ALEX

Alex-ID: agm006529068 · Space group: I4/mmm (#139)

Basic Information

Formula
K2RbCd2H7
Alex-ID
agm006529068
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
189.14
ų
Cell a
4.1595
Å
Cell b
4.1596
Å
Cell c
11.3228
Å
α angle
79.38
°
β angle
79.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2RbCd2H7
H
7.00 · 58.3%
K
2.00 · 16.7%
Rb
1.00 · 8.3%
Cd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0772
eV/atom
Formation energy
-0.1319
eV/atom
Corrected total energy
-29.2801
eV
Raw total energy
-29.2801
eV

Electronic Structure

Indirect band gap
0.3374
eV
Direct band gap
2.8061
eV
DOS at Fermi level
0.1306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_383_spg12

Decomposition

KCd11 Rb2CdH4 K2CdH4 CdH4

Computed at

2023-12-31 18:06:41

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: agm006529068).

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 agm006529068
data_agm006529068
_cell_length_a     4.15954
_cell_length_b     4.15955
_cell_length_c     11.32280
_cell_angle_alpha  79.38236
_cell_angle_beta   79.38232
_cell_angle_gamma  90.00347
_cell_volume       189.13685
_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
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.30914 0.30914 0.38023 1.00000
  H3 H 0.69086 0.69086 0.61977 1.00000
  H4 H 0.90301 0.40308 0.19305 1.00000
  H5 H 0.40308 0.90301 0.19305 1.00000
  H6 H 0.59692 0.09699 0.80695 1.00000
  H7 H 0.09699 0.59692 0.80695 1.00000
  K1 K 0.81623 0.81622 0.36602 1.00000
  K2 K 0.18377 0.18378 0.63398 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.59825 0.59825 0.80464 1.00000
  Cd2 Cd 0.40175 0.40175 0.19536 1.00000
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