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Rb4Na(CdH4)3

Alexandria ALEX

Alex-ID: agm006845895 · Space group: Im-3m (#229)

Basic Information

Formula
Rb4Na(CdH4)3
Alex-ID
agm006845895
Elements
4
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
305.71
ų
Cell a
7.3504
Å
Cell b
7.3504
Å
Cell c
7.3504
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Na(CdH4)3
Rb
4.00 · 20.0%
Na
1.00 · 5.0%
Cd
3.00 · 15.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1161
eV/atom
Formation energy
-0.0855
eV/atom
Corrected total energy
-48.5465
eV
Raw total energy
-48.5465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_0_spg155

Decomposition

NaH7 RbCd11 Rb2CdH4 NaH

Computed at

2024-01-27 09:24:15.386144

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: agm006845895).

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 agm006845895
data_agm006845895
_cell_length_a     7.35036
_cell_length_b     7.35036
_cell_length_c     7.35036
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       305.70580
_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
  Rb1 Rb 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Rb4 Rb 0.00000 0.50000 0.00000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.00000 0.50000 1.00000
  Cd3 Cd 0.00000 0.50000 0.50000 1.00000
  H1 H 0.25000 0.75000 0.50000 1.00000
  H2 H 0.72424 0.72424 0.00000 1.00000
  H3 H 0.27576 0.27576 0.00000 1.00000
  H4 H 0.75000 0.25000 0.50000 1.00000
  H5 H 0.72424 0.00000 0.72424 1.00000
  H6 H 0.27576 0.00000 0.27576 1.00000
  H7 H 0.75000 0.50000 0.25000 1.00000
  H8 H 0.25000 0.50000 0.75000 1.00000
  H9 H 0.50000 0.25000 0.75000 1.00000
  H10 H 0.00000 0.27576 0.27576 1.00000
  H11 H 0.50000 0.75000 0.25000 1.00000
  H12 H 0.00000 0.72424 0.72424 1.00000
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