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ErH6Au5

Alexandria ALEX

Alex-ID: agm007343300 · Space group: P1 (#1)

Basic Information

Formula
ErH6Au5
Alex-ID
agm007343300
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
160.03
ų
Cell a
3.9425
Å
Cell b
7.3362
Å
Cell c
6.7337
Å
α angle
120.08
°
β angle
96.90
°
γ angle
100.98
°

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
0.1860
eV/atom
Formation energy
-0.0806
eV/atom
Corrected total energy
-41.3552
eV
Raw total energy
-41.3552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1064
eV
DOS at Fermi level
1.7320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_958_spg1

Decomposition

H6Au ErAu4

Computed at

2025-05-27 02:33:50

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: agm007343300).

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 agm007343300
data_agm007343300
_cell_length_a     3.94251
_cell_length_b     7.33615
_cell_length_c     6.73375
_cell_angle_alpha  120.07911
_cell_angle_beta   96.89707
_cell_angle_gamma  100.98426
_cell_volume       160.02799
_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 0.03267 0.07194 0.97843 1.00000
  H1 H 0.35518 0.34818 0.58433 1.00000
  H2 H 0.72504 0.05495 0.62064 1.00000
  H3 H 0.64669 0.17237 0.24003 1.00000
  H4 H 0.45467 0.89641 0.88734 1.00000
  H5 H 0.05066 0.96709 0.23370 1.00000
  H6 H 0.86166 0.74598 0.56596 1.00000
  Au1 Au 0.54884 0.26259 0.79225 1.00000
  Au2 Au 0.40177 0.61943 0.74279 1.00000
  Au3 Au 0.94641 0.87094 0.40646 1.00000
  Au4 Au 0.74580 0.44205 0.34664 1.00000
  Au5 Au 0.23061 0.54807 0.10142 1.00000
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