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ErH3Au

Alexandria ALEX

Alex-ID: agm007190660 · Space group: C2/m (#12)

Basic Information

Formula
ErH3Au
Alex-ID
agm007190660
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.52
ų
Cell a
3.6069
Å
Cell b
3.6069
Å
Cell c
9.6764
Å
α angle
73.32
°
β angle
73.32
°
γ angle
84.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErH3Au
Er
2.00 · 20.0%
H
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2464
eV/atom
Formation energy
-0.3367
eV/atom
Corrected total energy
-38.4854
eV
Raw total energy
-38.4854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2401
eV
DOS at Fermi level
1.2537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_9903_spg1

Decomposition

ErH3 H6Au ErAu4

Computed at

2024-01-27 12:37:36.253446

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: agm007190660).

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 agm007190660
data_agm007190660
_cell_length_a     3.60690
_cell_length_b     3.60690
_cell_length_c     9.67639
_cell_angle_alpha  73.32411
_cell_angle_beta   73.32411
_cell_angle_gamma  84.95384
_cell_volume       115.51925
_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 0.15216 0.15216 0.78490 1.00000
  Er2 Er 0.84784 0.84784 0.21510 1.00000
  H1 H 0.75718 0.24674 0.35162 1.00000
  H2 H 0.75326 0.24282 0.64838 1.00000
  H3 H 0.24282 0.75326 0.64838 1.00000
  H4 H 0.42156 0.42156 0.19006 1.00000
  H5 H 0.24674 0.75718 0.35162 1.00000
  H6 H 0.57844 0.57844 0.80994 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
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