Navigation

HEAS Data Platform · Materials Science Database

KCrH6Au

Alexandria ALEX

Alex-ID: agm007664639 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
KCrH6Au
Alex-ID
agm007664639
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
102.81
ų
Cell a
6.2380
Å
Cell b
6.2380
Å
Cell c
3.4299
Å
α angle
90.00
°
β angle
90.00
°
γ angle
50.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCrH6Au
K
1.00 · 11.1%
Cr
1.00 · 11.1%
H
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1149
eV/atom
Formation energy
-0.0722
eV/atom
Corrected total energy
-34.0909
eV
Raw total energy
-34.0909
eV

Electronic Structure

Indirect band gap
0.1765
eV
Direct band gap
0.1765
eV
DOS at Fermi level
0.5773
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD6_670_spg1

Decomposition

KH6Au CrH KH2Au

Computed at

2024-02-10 16:43:01

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: agm007664639).

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 agm007664639
data_agm007664639
_cell_length_a     6.23801
_cell_length_b     6.23801
_cell_length_c     3.42988
_cell_angle_alpha  89.99647
_cell_angle_beta   89.99647
_cell_angle_gamma  50.38204
_cell_volume       102.81093
_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 0.98063 0.98063 0.94440 1.00000
  Cr1 Cr 0.68733 0.68733 0.44443 1.00000
  H1 H 0.54479 0.54479 0.44447 1.00000
  H2 H 0.34792 0.89174 0.44441 1.00000
  H3 H 0.01026 0.62580 0.44439 1.00000
  H4 H 0.65280 0.65280 0.94444 1.00000
  H5 H 0.89174 0.34792 0.44441 1.00000
  H6 H 0.62580 0.01026 0.44439 1.00000
  Au1 Au 0.25680 0.25680 0.44443 1.00000
Get direct link