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RbNd2H7

Alexandria ALEX

Alex-ID: agm006201801 · Space group: Immm (#71)

Basic Information

Formula
RbNd2H7
Alex-ID
agm006201801
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
136.12
ų
Cell a
7.1710
Å
Cell b
5.5088
Å
Cell c
7.1685
Å
α angle
112.60
°
β angle
31.62
°
γ angle
112.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNd2H7
H
7.00 · 70.0%
Nd
2.00 · 20.0%
Rb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-0.5122
eV/atom
Corrected total energy
-38.3128
eV
Raw total energy
-38.3128
eV

Electronic Structure

Indirect band gap
1.4480
eV
Direct band gap
1.5039
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_355_spg2

Decomposition

NdH3 RbH

Computed at

2023-12-02 06:15:12

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: agm006201801).

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 agm006201801
data_agm006201801
_cell_length_a     7.17100
_cell_length_b     5.50881
_cell_length_c     7.16848
_cell_angle_alpha  112.59998
_cell_angle_beta   31.62174
_cell_angle_gamma  112.59164
_cell_volume       136.12200
_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 0.14367 0.80883 0.16748 1.00000
  H2 H 0.80312 0.90269 0.82647 1.00000
  H3 H 0.65216 0.53577 0.67589 1.00000
  H4 H 0.14331 0.24308 0.16714 1.00000
  H5 H 0.47324 0.85500 0.49682 1.00000
  H6 H 0.29431 0.17803 0.31774 1.00000
  H7 H 0.80283 0.46780 0.82619 1.00000
  Nd1 Nd 0.66913 0.05111 0.69294 1.00000
  Nd2 Nd 0.27733 0.65905 0.30071 1.00000
  Rb1 Rb 0.97328 0.35600 0.99678 1.00000
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