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Rb3NdCd2H9

Alexandria ALEX

Alex-ID: agm099298278 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Rb3NdCd2H9
Alex-ID
agm099298278
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
249.20
ų
Cell a
6.1311
Å
Cell b
6.1311
Å
Cell c
7.6549
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3NdCd2H9
Rb
3.00 · 20.0%
Nd
1.00 · 6.7%
Cd
2.00 · 13.3%
H
9.00 · 60.0%

Energy & Stability

Energy above hull
0.2278
eV/atom
Formation energy
-0.1094
eV/atom
Corrected total energy
-40.3215
eV
Raw total energy
-40.3215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0601
eV
DOS at Fermi level
4.0949
Total magnetisation
0.7217
μB

Additional Information

Prototype ID

AB2C3D9_71_spg8

Decomposition

NdH3 RbCd11 Rb2CdH4 CdH4

Computed at

2025-05-27 11:15:26

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: agm099298278).

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 agm099298278
data_agm099298278
_cell_length_a     6.13108
_cell_length_b     6.13108
_cell_length_c     7.65489
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       249.19721
_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 0.33333 0.66667 0.80867 1.00000
  Rb2 Rb 0.66667 0.33333 0.19133 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.33333 0.66667 0.34281 1.00000
  Cd2 Cd 0.66667 0.33333 0.65719 1.00000
  H1 H 0.17505 0.35010 0.18299 1.00000
  H2 H 0.82495 0.64990 0.81701 1.00000
  H3 H 0.64990 0.82495 0.18299 1.00000
  H4 H 0.35010 0.17505 0.81701 1.00000
  H5 H 0.17505 0.82495 0.18299 1.00000
  H6 H 0.82495 0.17505 0.81701 1.00000
  H7 H 0.00000 0.50000 0.50000 1.00000
  H8 H 0.50000 0.50000 0.50000 1.00000
  H9 H 0.50000 0.00000 0.50000 1.00000
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