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YEr2(H4Au)3

Alexandria ALEX

Alex-ID: agm006863545 · Space group: P-1 (#2)

Basic Information

Formula
YEr2(H4Au)3
Alex-ID
agm006863545
Elements
4
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
183.09
ų
Cell a
6.2042
Å
Cell b
6.1415
Å
Cell c
6.4117
Å
α angle
121.14
°
β angle
112.81
°
γ angle
92.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr2(H4Au)3
Y
1.00 · 5.6%
Er
2.00 · 11.1%
H
12.00 · 66.7%
Au
3.00 · 16.7%

Energy & Stability

Energy above hull
0.1810
eV/atom
Formation energy
-0.3077
eV/atom
Corrected total energy
-69.8362
eV
Raw total energy
-69.8362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
2.8448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_516_spg1

Decomposition

ErAu4 YH3 ErH3 H6Au

Computed at

2024-08-14 00:20:21.722831

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: agm006863545).

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 agm006863545
data_agm006863545
_cell_length_a     6.20419
_cell_length_b     6.14149
_cell_length_c     6.41165
_cell_angle_alpha  121.13545
_cell_angle_beta   112.80868
_cell_angle_gamma  92.65556
_cell_volume       183.08865
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.39561 0.61750 0.76477 1.00000
  Er2 Er 0.60439 0.38250 0.23523 1.00000
  H1 H 0.94319 0.38960 0.18960 1.00000
  H2 H 0.98456 0.76305 0.57107 1.00000
  H3 H 0.66106 0.00375 0.01215 1.00000
  H4 H 0.19227 0.30057 0.95938 1.00000
  H5 H 0.35151 0.31788 0.36736 1.00000
  H6 H 0.52081 0.73159 0.21454 1.00000
  H7 H 0.05681 0.61040 0.81040 1.00000
  H8 H 0.01544 0.23695 0.42893 1.00000
  H9 H 0.33894 0.99625 0.98785 1.00000
  H10 H 0.80773 0.69943 0.04062 1.00000
  H11 H 0.64849 0.68212 0.63264 1.00000
  H12 H 0.47919 0.26841 0.78546 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
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