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RbHf(H3Au)2

Alexandria ALEX

Alex-ID: agm007728876 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
RbHf(H3Au)2
Alex-ID
agm007728876
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
250.21
ų
Cell a
6.5557
Å
Cell b
6.5557
Å
Cell c
6.3521
Å
α angle
76.18
°
β angle
103.82
°
γ angle
80.54
°

Composition

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

Energy & Stability

Energy above hull
0.1297
eV/atom
Formation energy
-0.2077
eV/atom
Corrected total energy
-77.9824
eV
Raw total energy
-77.9824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

Hf4H15 RbH4Au RbH2Au HfAu3

Computed at

2025-05-27 20:17:50

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: agm007728876).

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 agm007728876
data_agm007728876
_cell_length_a     6.55569
_cell_length_b     6.55569
_cell_length_c     6.35210
_cell_angle_alpha  76.17578
_cell_angle_beta   103.82422
_cell_angle_gamma  80.54123
_cell_volume       250.20958
_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 0.16444 0.16444 0.75000 1.00000
  Rb2 Rb 0.83556 0.83556 0.25000 1.00000
  Hf1 Hf 0.56687 0.56687 0.75000 1.00000
  Hf2 Hf 0.43313 0.43313 0.25000 1.00000
  H1 H 0.59818 0.86480 0.83267 1.00000
  H2 H 0.86480 0.59818 0.66733 1.00000
  H3 H 0.40182 0.13520 0.16733 1.00000
  H4 H 0.13520 0.40182 0.33267 1.00000
  H5 H 0.78891 0.26011 0.92443 1.00000
  H6 H 0.26011 0.78891 0.57557 1.00000
  H7 H 0.21109 0.73989 0.07557 1.00000
  H8 H 0.73989 0.21109 0.42443 1.00000
  H9 H 0.38122 0.43910 0.55401 1.00000
  H10 H 0.43910 0.38122 0.94599 1.00000
  H11 H 0.61878 0.56090 0.44599 1.00000
  H12 H 0.56090 0.61878 0.05401 1.00000
  Au1 Au 0.94536 0.33124 0.14634 1.00000
  Au2 Au 0.33124 0.94536 0.35366 1.00000
  Au3 Au 0.05464 0.66876 0.85366 1.00000
  Au4 Au 0.66876 0.05464 0.64634 1.00000
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