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ErH6Au5

Alexandria ALEX

Alex-ID: agm007342371 · Space group: P-1 (#2)

Basic Information

Formula
ErH6Au5
Alex-ID
agm007342371
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
164.61
ų
Cell a
5.4331
Å
Cell b
5.6109
Å
Cell c
8.2840
Å
α angle
110.41
°
β angle
134.23
°
γ angle
85.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErH6Au5
Er
1.00 · 8.3%
H
6.00 · 50.0%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1703
eV/atom
Formation energy
-0.0963
eV/atom
Corrected total energy
-41.5442
eV
Raw total energy
-41.5442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2212
eV
DOS at Fermi level
2.2017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_458_spg2

Decomposition

H6Au ErAu4

Computed at

2024-05-29 08:08:42.462645

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: agm007342371).

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 agm007342371
data_agm007342371
_cell_length_a     5.43308
_cell_length_b     5.61090
_cell_length_c     8.28401
_cell_angle_alpha  110.40556
_cell_angle_beta   134.22919
_cell_angle_gamma  85.32691
_cell_volume       164.60794
_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 0.00000 1.00000
  H1 H 0.12502 0.22012 0.35648 1.00000
  H2 H 0.52487 0.19506 0.80046 1.00000
  H3 H 0.40055 0.73635 0.64165 1.00000
  H4 H 0.59945 0.26365 0.35835 1.00000
  H5 H 0.47513 0.80494 0.19954 1.00000
  H6 H 0.87498 0.77988 0.64352 1.00000
  Au1 Au 0.22146 0.97825 0.73781 1.00000
  Au2 Au 0.22861 0.46935 0.98080 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  Au4 Au 0.77139 0.53065 0.01920 1.00000
  Au5 Au 0.77854 0.02175 0.26219 1.00000
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