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H4Rh4Au

Alexandria ALEX

Alex-ID: agm006512428 · Space group: C2/m (#12)

Basic Information

Formula
H4Rh4Au
Alex-ID
agm006512428
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
92.87
ų
Cell a
5.2986
Å
Cell b
5.2986
Å
Cell c
7.5757
Å
α angle
61.42
°
β angle
61.42
°
γ angle
30.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4Rh4Au
H
4.00 · 44.4%
Rh
4.00 · 44.4%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1397
eV/atom
Formation energy
0.0790
eV/atom
Corrected total energy
-44.9307
eV
Raw total energy
-44.9307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_210_spg71

Decomposition

H8Rh3 Au Rh

Computed at

2024-02-27 19:13:52.114204

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: agm006512428).

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 agm006512428
data_agm006512428
_cell_length_a     5.29859
_cell_length_b     5.29859
_cell_length_c     7.57567
_cell_angle_alpha  61.42465
_cell_angle_beta   61.42465
_cell_angle_gamma  30.17593
_cell_volume       92.86849
_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 0.85062 0.85062 0.39302 1.00000
  H2 H 0.14938 0.14938 0.60698 1.00000
  H3 H 0.29382 0.29382 0.81450 1.00000
  H4 H 0.70618 0.70618 0.18550 1.00000
  Rh1 Rh 0.49294 0.49294 0.67676 1.00000
  Rh2 Rh 0.50706 0.50706 0.32324 1.00000
  Rh3 Rh 0.24163 0.24163 0.32255 1.00000
  Rh4 Rh 0.75837 0.75837 0.67745 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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