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Er2H3Au

Alexandria ALEX

Alex-ID: agm005807983 · Space group: C2/m (#12)

Basic Information

Formula
Er2H3Au
Alex-ID
agm005807983
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.01
ų
Cell a
3.6158
Å
Cell b
7.2776
Å
Cell c
7.0387
Å
α angle
111.55
°
β angle
90.00
°
γ angle
104.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2H3Au
Er
4.00 · 33.3%
H
6.00 · 50.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-0.7158
eV/atom
Corrected total energy
-52.8346
eV
Raw total energy
-52.8346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0416
eV
DOS at Fermi level
2.2688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

ErHAu ErH2

Computed at

2023-07-09 23:32:50.835515

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: agm005807983).

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 agm005807983
data_agm005807983
_cell_length_a     3.61578
_cell_length_b     7.27761
_cell_length_c     7.03865
_cell_angle_alpha  111.55089
_cell_angle_beta   90.00000
_cell_angle_gamma  104.38393
_cell_volume       166.01069
_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 0.46721 0.93443 0.73232 1.00000
  Er2 Er 0.53279 0.06557 0.26768 1.00000
  Er3 Er 0.80087 0.60173 0.32042 1.00000
  Er4 Er 0.19913 0.39827 0.67958 1.00000
  H1 H 0.30525 0.61050 0.52117 1.00000
  H2 H 0.93736 0.87473 0.57937 1.00000
  H3 H 0.59172 0.18344 0.62200 1.00000
  H4 H 0.40828 0.81656 0.37800 1.00000
  H5 H 0.06264 0.12527 0.42063 1.00000
  H6 H 0.69475 0.38950 0.47883 1.00000
  Au1 Au 0.87027 0.74055 0.95209 1.00000
  Au2 Au 0.12973 0.25945 0.04791 1.00000
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