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K2LiCrH6

Alexandria ALEX

Alex-ID: agm008169727 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K2LiCrH6
Alex-ID
agm008169727
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
248.96
ų
Cell a
9.6643
Å
Cell b
9.6643
Å
Cell c
9.6643
Å
α angle
33.80
°
β angle
33.80
°
γ angle
33.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2LiCrH6
K
4.00 · 20.0%
Li
2.00 · 10.0%
Cr
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.2946
eV/atom
Corrected total energy
-72.2512
eV
Raw total energy
-72.2512
eV

Electronic Structure

Indirect band gap
2.3806
eV
Direct band gap
2.3879
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D6_94_spg166

Decomposition

K2LiCrH6

Computed at

2024-02-09 11:21:56

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: agm008169727).

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 agm008169727
data_agm008169727
_cell_length_a     9.66433
_cell_length_b     9.66433
_cell_length_c     9.66433
_cell_angle_alpha  33.80354
_cell_angle_beta   33.80354
_cell_angle_gamma  33.80354
_cell_volume       248.95833
_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 0.12728 0.12728 0.12728 1.00000
  K2 K 0.87272 0.87272 0.87272 1.00000
  K3 K 0.28383 0.28383 0.28383 1.00000
  K4 K 0.71617 0.71617 0.71617 1.00000
  Li1 Li 0.40493 0.40493 0.40493 1.00000
  Li2 Li 0.59507 0.59507 0.59507 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  H1 H 0.17972 0.60136 0.60136 1.00000
  H2 H 0.60136 0.60136 0.17972 1.00000
  H3 H 0.60136 0.17972 0.60136 1.00000
  H4 H 0.82028 0.39864 0.39864 1.00000
  H5 H 0.39864 0.39864 0.82028 1.00000
  H6 H 0.39864 0.82028 0.39864 1.00000
  H7 H 0.26282 0.81420 0.81420 1.00000
  H8 H 0.81420 0.81420 0.26282 1.00000
  H9 H 0.81420 0.26282 0.81420 1.00000
  H10 H 0.73718 0.18580 0.18580 1.00000
  H11 H 0.18580 0.18580 0.73718 1.00000
  H12 H 0.18580 0.73718 0.18580 1.00000
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