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KNa3(CdH3)4

Alexandria ALEX

Alex-ID: agm006755652 · Space group: R32 (#155)

Basic Information

Formula
KNa3(CdH3)4
Alex-ID
agm006755652
Elements
4
Sites
20
Space group
R32 (#155)
Crystal system
trigonal
Volume
320.20
ų
Cell a
7.2374
Å
Cell b
7.2374
Å
Cell c
7.2374
Å
α angle
106.47
°
β angle
106.47
°
γ angle
106.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa3(CdH3)4
K
1.00 · 5.0%
Na
3.00 · 15.0%
Cd
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
-0.0536
eV/atom
Corrected total energy
-48.7032
eV
Raw total energy
-48.7032
eV

Electronic Structure

Indirect band gap
2.4647
eV
Direct band gap
2.4647
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_99_spg155

Decomposition

NaH7 KCd11 K2CdH4 NaH

Computed at

2024-01-27 09:18:52.383291

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: agm006755652).

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 agm006755652
data_agm006755652
_cell_length_a     7.23736
_cell_length_b     7.23736
_cell_length_c     7.23736
_cell_angle_alpha  106.46548
_cell_angle_beta   106.46548
_cell_angle_gamma  106.46548
_cell_volume       320.20005
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.44283 0.55717 0.00000 1.00000
  Na2 Na 0.00000 0.44283 0.55717 1.00000
  Na3 Na 0.55717 0.00000 0.44283 1.00000
  Cd1 Cd 0.06095 0.93905 0.50000 1.00000
  Cd2 Cd 0.50000 0.06095 0.93905 1.00000
  Cd3 Cd 0.93905 0.50000 0.06095 1.00000
  Cd4 Cd 0.50000 0.50000 0.50000 1.00000
  H1 H 0.34604 0.50000 0.65396 1.00000
  H2 H 0.50000 0.90732 0.09268 1.00000
  H3 H 0.90732 0.09268 0.50000 1.00000
  H4 H 0.09268 0.50000 0.90732 1.00000
  H5 H 0.94450 0.34408 0.21393 1.00000
  H6 H 0.34408 0.21393 0.94450 1.00000
  H7 H 0.21393 0.94450 0.34408 1.00000
  H8 H 0.78607 0.65592 0.05550 1.00000
  H9 H 0.65592 0.05550 0.78607 1.00000
  H10 H 0.05550 0.78607 0.65592 1.00000
  H11 H 0.50000 0.65396 0.34604 1.00000
  H12 H 0.65396 0.34604 0.50000 1.00000
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