Navigation

HEAS Data Platform · Materials Science Database

K2HoGaH8

Alexandria ALEX

Alex-ID: agm007429149 · Space group: P1 (#1)

Basic Information

Formula
K2HoGaH8
Alex-ID
agm007429149
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
178.77
ų
Cell a
3.7335
Å
Cell b
6.8211
Å
Cell c
7.1614
Å
α angle
79.42
°
β angle
94.25
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2HoGaH8
K
2.00 · 16.7%
Ho
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1111
eV/atom
Formation energy
-0.3100
eV/atom
Corrected total energy
-39.4497
eV
Raw total energy
-39.4497
eV

Electronic Structure

Indirect band gap
3.0000
eV
Direct band gap
3.4357
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2281_spg1

Decomposition

KH HoH3 KGaH4

Computed at

2024-10-15 12:18:55.668161

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: agm007429149).

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 agm007429149
data_agm007429149
_cell_length_a     3.73353
_cell_length_b     6.82109
_cell_length_c     7.16142
_cell_angle_alpha  79.41812
_cell_angle_beta   94.25052
_cell_angle_gamma  90.11497
_cell_volume       178.77084
_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 0.55970 0.30651 0.97768 1.00000
  K2 K 0.59483 0.63972 0.34852 1.00000
  Ho1 Ho 0.10841 0.12213 0.47746 1.00000
  Ga1 Ga 0.86398 0.85399 0.83451 1.00000
  H1 H 0.10761 0.84708 0.41150 1.00000
  H2 H 0.63974 0.91086 0.62585 1.00000
  H3 H 0.64954 0.87305 0.01070 1.00000
  H4 H 0.13518 0.04517 0.80368 1.00000
  H5 H 0.07744 0.37694 0.24730 1.00000
  H6 H 0.06196 0.64410 0.85254 1.00000
  H7 H 0.58705 0.10055 0.32251 1.00000
  H8 H 0.61457 0.27991 0.58773 1.00000
Get direct link