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ErH8RuAu2

Alexandria ALEX

Alex-ID: agm007732151 · Space group: P-1 (#2)

Basic Information

Formula
ErH8RuAu2
Alex-ID
agm007732151
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
110.71
ų
Cell a
4.6150
Å
Cell b
4.4272
Å
Cell c
6.0772
Å
α angle
88.84
°
β angle
90.91
°
γ angle
116.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErH8RuAu2
Er
1.00 · 8.3%
H
8.00 · 66.7%
Ru
1.00 · 8.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2219
eV/atom
Formation energy
-0.1041
eV/atom
Corrected total energy
-47.5607
eV
Raw total energy
-47.5607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_293_spg12

Decomposition

H6Au ErH5Ru Au

Computed at

2024-03-16 06:23:57.155287

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: agm007732151).

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 agm007732151
data_agm007732151
_cell_length_a     4.61505
_cell_length_b     4.42715
_cell_length_c     6.07720
_cell_angle_alpha  88.83969
_cell_angle_beta   90.91199
_cell_angle_gamma  116.89676
_cell_volume       110.70870
_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
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  H1 H 0.95619 0.66910 0.83358 1.00000
  H2 H 0.75234 0.09028 0.81830 1.00000
  H3 H 0.32212 0.22773 0.82518 1.00000
  H4 H 0.67788 0.77227 0.17482 1.00000
  H5 H 0.72676 0.37170 0.49581 1.00000
  H6 H 0.27324 0.62830 0.50419 1.00000
  H7 H 0.04381 0.33090 0.16642 1.00000
  H8 H 0.24766 0.90972 0.18170 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.37976 0.67753 0.77764 1.00000
  Au2 Au 0.62024 0.32247 0.22236 1.00000
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