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KGaH12

Alexandria ALEX

Alex-ID: agm094877347 · Space group: P1 (#1)

Basic Information

Formula
KGaH12
Alex-ID
agm094877347
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
165.23
ų
Cell a
5.4217
Å
Cell b
6.9129
Å
Cell c
4.6860
Å
α angle
70.48
°
β angle
91.88
°
γ angle
87.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGaH12
K
1.00 · 7.1%
Ga
1.00 · 7.1%
H
12.00 · 85.7%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.0892
eV/atom
Corrected total energy
-44.2566
eV
Raw total energy
-44.2566
eV

Electronic Structure

Indirect band gap
2.0112
eV
Direct band gap
2.1493
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC12_66_spg1

Decomposition

KGaH4 H2

Computed at

2025-05-28 16:52:54

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: agm094877347).

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 agm094877347
data_agm094877347
_cell_length_a     5.42174
_cell_length_b     6.91294
_cell_length_c     4.68599
_cell_angle_alpha  70.48203
_cell_angle_beta   91.88364
_cell_angle_gamma  87.81932
_cell_volume       165.22556
_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 0.44732 0.24648 0.41618 1.00000
  Ga1 Ga 0.98243 0.25415 0.89802 1.00000
  H1 H 0.37493 0.80352 0.43352 1.00000
  H2 H 0.93050 0.13627 0.63733 1.00000
  H3 H 0.85122 0.95912 0.27791 1.00000
  H4 H 0.00850 0.80335 0.79857 1.00000
  H5 H 0.68148 0.33303 0.87849 1.00000
  H6 H 0.03637 0.68853 0.84502 1.00000
  H7 H 0.29804 0.88038 0.30542 1.00000
  H8 H 0.95915 0.48731 0.35589 1.00000
  H9 H 0.77329 0.93396 0.15735 1.00000
  H10 H 0.99892 0.55218 0.45167 1.00000
  H11 H 0.49622 0.69970 0.00572 1.00000
  H12 H 0.56695 0.62732 0.94420 1.00000
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