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LiEr(H3Au)2

Alexandria ALEX

Alex-ID: agm007463529 · Space group: C2/c (#15)

Basic Information

Formula
LiEr(H3Au)2
Alex-ID
agm007463529
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
217.59
ų
Cell a
6.3477
Å
Cell b
6.3477
Å
Cell c
5.5794
Å
α angle
79.67
°
β angle
79.67
°
γ angle
88.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiEr(H3Au)2
Li
2.00 · 10.0%
Er
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1291
eV/atom
Formation energy
-0.2922
eV/atom
Corrected total energy
-70.7839
eV
Raw total energy
-70.7839
eV

Electronic Structure

Indirect band gap
1.1277
eV
Direct band gap
1.4599
eV
DOS at Fermi level
-0.0022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

LiH2Au LiAu3 ErH3 H6Au

Computed at

2024-02-09 06:11:41

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: agm007463529).

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 agm007463529
data_agm007463529
_cell_length_a     6.34768
_cell_length_b     6.34768
_cell_length_c     5.57937
_cell_angle_alpha  79.67461
_cell_angle_beta   79.67461
_cell_angle_gamma  88.14717
_cell_volume       217.58705
_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
  Li1 Li 0.58552 0.41448 0.25000 1.00000
  Li2 Li 0.41448 0.58552 0.75000 1.00000
  Er1 Er 0.14554 0.85446 0.25000 1.00000
  Er2 Er 0.85446 0.14554 0.75000 1.00000
  H1 H 0.65931 0.15864 0.11940 1.00000
  H2 H 0.84136 0.34069 0.38060 1.00000
  H3 H 0.34069 0.84136 0.88060 1.00000
  H4 H 0.15864 0.65931 0.61940 1.00000
  H5 H 0.89560 0.84256 0.00591 1.00000
  H6 H 0.15744 0.10440 0.49409 1.00000
  H7 H 0.10440 0.15744 0.99409 1.00000
  H8 H 0.84256 0.89560 0.50591 1.00000
  H9 H 0.47551 0.67863 0.39165 1.00000
  H10 H 0.32137 0.52449 0.10835 1.00000
  H11 H 0.52449 0.32137 0.60835 1.00000
  H12 H 0.67863 0.47551 0.89165 1.00000
  Au1 Au 0.90622 0.61171 0.77432 1.00000
  Au2 Au 0.38829 0.09378 0.72568 1.00000
  Au3 Au 0.09378 0.38829 0.22568 1.00000
  Au4 Au 0.61171 0.90622 0.27432 1.00000
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