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K2CrInH8

Alexandria ALEX

Alex-ID: agm007429019 · Space group: P-1 (#2)

Basic Information

Formula
K2CrInH8
Alex-ID
agm007429019
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
166.58
ų
Cell a
6.3648
Å
Cell b
5.0620
Å
Cell c
6.0902
Å
α angle
89.52
°
β angle
121.15
°
γ angle
96.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CrInH8
K
2.00 · 16.7%
Cr
1.00 · 8.3%
In
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-0.0897
eV/atom
Corrected total energy
-41.5920
eV
Raw total energy
-41.5920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1481
eV
DOS at Fermi level
1.6263
Total magnetisation
0.9990
μB

Additional Information

Prototype ID

ABC2D8_318_spg2

Decomposition

K3CrH8 KH7 CrH In

Computed at

2024-02-08 20:39:15

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: agm007429019).

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 agm007429019
data_agm007429019
_cell_length_a     6.36483
_cell_length_b     5.06195
_cell_length_c     6.09021
_cell_angle_alpha  89.51826
_cell_angle_beta   121.14516
_cell_angle_gamma  96.47146
_cell_volume       166.57704
_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 0.30963 0.35278 0.64300 1.00000
  K2 K 0.69037 0.64722 0.35700 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.88716 0.35258 0.17969 1.00000
  H2 H 0.73728 0.65381 0.86168 1.00000
  H3 H 0.80087 0.29116 0.73122 1.00000
  H4 H 0.11284 0.64742 0.82031 1.00000
  H5 H 0.26272 0.34619 0.13832 1.00000
  H6 H 0.19913 0.70884 0.26878 1.00000
  H7 H 0.43735 0.96052 0.98021 1.00000
  H8 H 0.56265 0.03948 0.01979 1.00000
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