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Li(H3Au2)2

Alexandria ALEX

Alex-ID: agm007336380 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
Li(H3Au2)2
Alex-ID
agm007336380
Elements
3
Sites
22
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
273.45
ų
Cell a
12.3033
Å
Cell b
3.4663
Å
Cell c
6.4123
Å
α angle
89.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(H3Au2)2
Li
2.00 · 9.1%
H
12.00 · 54.5%
Au
8.00 · 36.4%

Energy & Stability

Energy above hull
0.1680
eV/atom
Formation energy
0.0212
eV/atom
Corrected total energy
-68.4564
eV
Raw total energy
-68.4564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_797_spg26

Decomposition

H6Au LiAu3

Computed at

2024-02-09 02:20:02

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: agm007336380).

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 agm007336380
data_agm007336380
_cell_length_a     12.30326
_cell_length_b     3.46631
_cell_length_c     6.41227
_cell_angle_alpha  89.51735
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.45377
_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 0.74078 0.50525 0.37524 1.00000
  Li2 Li 0.24078 0.49475 0.62476 1.00000
  H1 H 0.02367 0.00212 0.12539 1.00000
  H2 H 0.52367 0.99788 0.87461 1.00000
  H3 H 0.65455 0.50358 0.67838 1.00000
  H4 H 0.38184 0.49550 0.33322 1.00000
  H5 H 0.15455 0.49642 0.32162 1.00000
  H6 H 0.88184 0.50450 0.66678 1.00000
  H7 H 0.61765 0.00673 0.39623 1.00000
  H8 H 0.36391 0.99265 0.62764 1.00000
  H9 H 0.11765 0.99327 0.60377 1.00000
  H10 H 0.86391 0.00735 0.37236 1.00000
  H11 H 0.73225 0.00793 0.08052 1.00000
  H12 H 0.23225 0.99207 0.91948 1.00000
  Au1 Au 0.38068 0.99527 0.34328 1.00000
  Au2 Au 0.87401 0.00553 0.09389 1.00000
  Au3 Au 0.64495 0.00344 0.68770 1.00000
  Au4 Au 0.08498 0.99654 0.86430 1.00000
  Au5 Au 0.14495 0.99656 0.31230 1.00000
  Au6 Au 0.88068 0.00473 0.65672 1.00000
  Au7 Au 0.37401 0.99447 0.90611 1.00000
  Au8 Au 0.58498 0.00346 0.13570 1.00000
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