Navigation

HEAS Data Platform · Materials Science Database

H3RuAu2

Alexandria ALEX

Alex-ID: agm006992913 · Space group: P2_1/m (#11)

Basic Information

Formula
H3RuAu2
Alex-ID
agm006992913
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
185.81
ų
Cell a
2.7829
Å
Cell b
7.0223
Å
Cell c
9.7150
Å
α angle
101.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H3RuAu2
H
6.00 · 50.0%
Ru
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1572
eV/atom
Formation energy
0.1407
eV/atom
Corrected total energy
-49.4111
eV
Raw total energy
-49.4111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
2.2217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1265_spg15

Decomposition

Au Ru H6Au

Computed at

2024-03-15 17:39:41.697919

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: agm006992913).

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 agm006992913
data_agm006992913
_cell_length_a     2.78290
_cell_length_b     7.02228
_cell_length_c     9.71501
_cell_angle_alpha  101.84389
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.81184
_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 0.25000 0.33867 0.66080 1.00000
  H2 H 0.75000 0.66133 0.33920 1.00000
  H3 H 0.75000 0.67887 0.73058 1.00000
  H4 H 0.25000 0.32113 0.26942 1.00000
  H5 H 0.25000 0.63754 0.59437 1.00000
  H6 H 0.75000 0.36246 0.40563 1.00000
  Ru1 Ru 0.75000 0.48467 0.61472 1.00000
  Ru2 Ru 0.25000 0.51533 0.38528 1.00000
  Au1 Au 0.75000 0.15724 0.97350 1.00000
  Au2 Au 0.25000 0.84276 0.02650 1.00000
  Au3 Au 0.75000 0.55032 0.13561 1.00000
  Au4 Au 0.25000 0.44968 0.86439 1.00000
Get direct link