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H7RhAu2

Alexandria ALEX

Alex-ID: agm006201049 · Space group: Fm-3m (#225)

Basic Information

Formula
H7RhAu2
Alex-ID
agm006201049
Elements
3
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
77.22
ų
Cell a
4.7794
Å
Cell b
4.7793
Å
Cell c
4.7812
Å
α angle
60.00
°
β angle
60.00
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7RhAu2
Au
2.00 · 20.0%
Rh
1.00 · 10.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.5109
eV/atom
Formation energy
0.4602
eV/atom
Corrected total energy
-31.9824
eV
Raw total energy
-31.9824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
1.8219
Total magnetisation
0.9059
μB

Additional Information

Prototype ID

AB2C7_267_spg139

Decomposition

H8Rh3 Au H6Au

Computed at

2023-12-02 14:37:49

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: agm006201049).

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 agm006201049
data_agm006201049
_cell_length_a     4.77937
_cell_length_b     4.77932
_cell_length_c     4.78121
_cell_angle_alpha  60.00370
_cell_angle_beta   60.00403
_cell_angle_gamma  59.99168
_cell_volume       77.22498
_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
  Au1 Au 0.75005 0.75005 0.74990 1.00000
  Au2 Au 0.24995 0.24995 0.25010 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.25390 0.74610 0.25390 1.00000
  H3 H 0.74610 0.25390 0.25390 1.00000
  H4 H 0.25390 0.74610 0.74610 1.00000
  H5 H 0.74610 0.74610 0.25390 1.00000
  H6 H 0.25390 0.25390 0.74610 1.00000
  H7 H 0.74610 0.25390 0.74610 1.00000
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