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RbEr(H3Au)2

Alexandria ALEX

Alex-ID: agm007728837 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
RbEr(H3Au)2
Alex-ID
agm007728837
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
284.10
ų
Cell a
6.8053
Å
Cell b
6.8053
Å
Cell c
6.6771
Å
α angle
76.57
°
β angle
76.57
°
γ angle
99.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbEr(H3Au)2
Rb
2.00 · 10.0%
Er
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-0.3301
eV/atom
Corrected total energy
-69.6489
eV
Raw total energy
-69.6489
eV

Electronic Structure

Indirect band gap
0.6558
eV
Direct band gap
0.6900
eV
DOS at Fermi level
-0.0149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

ErAu3 RbH4Au ErH3

Computed at

2024-02-08 00:04:23

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: agm007728837).

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 agm007728837
data_agm007728837
_cell_length_a     6.80534
_cell_length_b     6.80534
_cell_length_c     6.67714
_cell_angle_alpha  76.57368
_cell_angle_beta   76.57368
_cell_angle_gamma  99.90743
_cell_volume       284.09643
_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 0.16829 0.83171 0.25000 1.00000
  Rb2 Rb 0.83171 0.16829 0.75000 1.00000
  Er1 Er 0.57130 0.42870 0.25000 1.00000
  Er2 Er 0.42870 0.57130 0.75000 1.00000
  H1 H 0.58829 0.11259 0.17245 1.00000
  H2 H 0.88741 0.41171 0.32755 1.00000
  H3 H 0.41171 0.88741 0.82755 1.00000
  H4 H 0.11259 0.58829 0.67245 1.00000
  H5 H 0.79649 0.75473 0.02776 1.00000
  H6 H 0.24527 0.20351 0.47224 1.00000
  H7 H 0.20351 0.24527 0.97224 1.00000
  H8 H 0.75473 0.79649 0.52776 1.00000
  H9 H 0.39142 0.58085 0.43441 1.00000
  H10 H 0.41915 0.60858 0.06559 1.00000
  H11 H 0.60858 0.41915 0.56559 1.00000
  H12 H 0.58085 0.39142 0.93441 1.00000
  Au1 Au 0.95527 0.67076 0.85113 1.00000
  Au2 Au 0.32924 0.04473 0.64887 1.00000
  Au3 Au 0.04473 0.32924 0.14887 1.00000
  Au4 Au 0.67076 0.95527 0.35113 1.00000
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