Navigation

HEAS Data Platform · Materials Science Database

K2Hf(H3Au)2

Alexandria ALEX

Alex-ID: agm098562497 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K2Hf(H3Au)2
Alex-ID
agm098562497
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
150.44
ų
Cell a
7.3518
Å
Cell b
7.3518
Å
Cell c
7.3518
Å
α angle
40.39
°
β angle
40.39
°
γ angle
40.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Hf(H3Au)2
K
2.00 · 18.2%
Hf
1.00 · 9.1%
H
6.00 · 54.5%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1547
eV/atom
Formation energy
-0.2342
eV/atom
Corrected total energy
-40.7274
eV
Raw total energy
-40.7274
eV

Electronic Structure

Indirect band gap
0.7916
eV
Direct band gap
1.0759
eV
DOS at Fermi level
-0.1368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_187_spg166

Decomposition

KH2Au HfH2

Computed at

2025-04-28 17:30:50

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: agm098562497).

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 agm098562497
data_agm098562497
_cell_length_a     7.35177
_cell_length_b     7.35177
_cell_length_c     7.35177
_cell_angle_alpha  40.39021
_cell_angle_beta   40.39021
_cell_angle_gamma  40.39021
_cell_volume       150.44453
_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 0.70723 0.70723 0.70723 1.00000
  K2 K 0.29277 0.29277 0.29277 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  H1 H 0.72165 0.29598 0.72165 1.00000
  H2 H 0.27835 0.70402 0.27835 1.00000
  H3 H 0.29598 0.72165 0.72165 1.00000
  H4 H 0.70402 0.27835 0.27835 1.00000
  H5 H 0.72165 0.72165 0.29598 1.00000
  H6 H 0.27835 0.27835 0.70402 1.00000
  Au1 Au 0.87526 0.87526 0.87526 1.00000
  Au2 Au 0.12474 0.12474 0.12474 1.00000
Get direct link