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Rb2ErH7

Alexandria ALEX

Alex-ID: agm006201831 · Space group: R-3m (#166)

Basic Information

Formula
Rb2ErH7
Alex-ID
agm006201831
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
286.72
ų
Cell a
6.3529
Å
Cell b
6.3549
Å
Cell c
8.9743
Å
α angle
110.53
°
β angle
69.36
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ErH7
H
7.00 · 70.0%
Rb
2.00 · 20.0%
Er
1.00 · 10.0%

Energy & Stability

Energy above hull
0.6487
eV/atom
Formation energy
0.2493
eV/atom
Corrected total energy
-26.6831
eV
Raw total energy
-26.6831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
4.9888
Total magnetisation
2.0207
μB

Additional Information

Prototype ID

AB2C7_796_spg12

Decomposition

RbH7 ErH3 RbH

Computed at

2023-12-01 19:57:33

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: agm006201831).

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 agm006201831
data_agm006201831
_cell_length_a     6.35286
_cell_length_b     6.35487
_cell_length_c     8.97431
_cell_angle_alpha  110.52789
_cell_angle_beta   69.35908
_cell_angle_gamma  120.01077
_cell_volume       286.71815
_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 0.09782 0.73211 0.12450 1.00000
  H2 H 0.84868 0.97952 0.86912 1.00000
  H3 H 0.35022 0.48093 0.86902 1.00000
  H4 H 0.09779 0.23076 0.12461 1.00000
  H5 H 0.47317 0.85498 0.49688 1.00000
  H6 H 0.59618 0.23065 0.12460 1.00000
  H7 H 0.84865 0.48087 0.86900 1.00000
  Rb1 Rb 0.35375 0.97611 0.85546 1.00000
  Rb2 Rb 0.59286 0.73561 0.13815 1.00000
  Er1 Er 0.97328 0.35585 0.99683 1.00000
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