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K2CrGaH8

Alexandria ALEX

Alex-ID: agm007429017 · Space group: P1 (#1)

Basic Information

Formula
K2CrGaH8
Alex-ID
agm007429017
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
195.11
ų
Cell a
5.4112
Å
Cell b
5.8255
Å
Cell c
7.0479
Å
α angle
95.58
°
β angle
99.09
°
γ angle
115.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CrGaH8
K
2.00 · 16.7%
Cr
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-0.1278
eV/atom
Corrected total energy
-42.3090
eV
Raw total energy
-42.3090
eV

Electronic Structure

Indirect band gap
2.0109
eV
Direct band gap
2.0257
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D8_1334_spg1

Decomposition

KH7 K3CrH8 KGaH4 CrH

Computed at

2024-02-08 00:35:58

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: agm007429017).

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 agm007429017
data_agm007429017
_cell_length_a     5.41116
_cell_length_b     5.82550
_cell_length_c     7.04792
_cell_angle_alpha  95.58345
_cell_angle_beta   99.09459
_cell_angle_gamma  115.19205
_cell_volume       195.11456
_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 0.20433 0.59151 0.29899 1.00000
  K2 K 0.65397 0.37080 0.64914 1.00000
  Cr1 Cr 0.95196 0.00625 0.51440 1.00000
  Ga1 Ga 0.09634 0.98983 0.88135 1.00000
  H1 H 0.20841 0.93886 0.67662 1.00000
  H2 H 0.15874 0.06767 0.35706 1.00000
  H3 H 0.29865 0.25137 0.02115 1.00000
  H4 H 0.71679 0.06445 0.37007 1.00000
  H5 H 0.80126 0.97200 0.74177 1.00000
  H6 H 0.01126 0.73274 0.96713 1.00000
  H7 H 0.76569 0.68372 0.41199 1.00000
  H8 H 0.13259 0.33081 0.61033 1.00000
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