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KLiH3Au

Alexandria ALEX

Alex-ID: agm007647536 · Space group: P-1 (#2)

Basic Information

Formula
KLiH3Au
Alex-ID
agm007647536
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
181.69
ų
Cell a
3.8589
Å
Cell b
5.5186
Å
Cell c
8.8446
Å
α angle
86.02
°
β angle
78.73
°
γ angle
79.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLiH3Au
K
2.00 · 16.7%
Li
2.00 · 16.7%
H
6.00 · 50.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-0.2912
eV/atom
Corrected total energy
-35.5201
eV
Raw total energy
-35.5201
eV

Electronic Structure

Indirect band gap
1.3413
eV
Direct band gap
2.0003
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_566_spg12

Decomposition

KH2Au LiH

Computed at

2024-10-22 08:11:25.694055

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: agm007647536).

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 agm007647536
data_agm007647536
_cell_length_a     3.85887
_cell_length_b     5.51862
_cell_length_c     8.84457
_cell_angle_alpha  86.01750
_cell_angle_beta   78.72861
_cell_angle_gamma  79.82467
_cell_volume       181.69384
_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
  K1 K 0.64603 0.76579 0.35461 1.00000
  K2 K 0.35397 0.23421 0.64539 1.00000
  Li1 Li 0.69262 0.25005 0.00109 1.00000
  Li2 Li 0.30738 0.74995 0.99891 1.00000
  H1 H 0.19832 0.13583 0.04405 1.00000
  H2 H 0.80168 0.86417 0.95595 1.00000
  H3 H 0.95792 0.25406 0.41455 1.00000
  H4 H 0.04208 0.74594 0.58545 1.00000
  H5 H 0.34567 0.52573 0.17023 1.00000
  H6 H 0.65433 0.47427 0.82977 1.00000
  Au1 Au 0.88790 0.75540 0.77581 1.00000
  Au2 Au 0.11210 0.24460 0.22419 1.00000
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