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KCaGeHO4

Alexandria ALEX

Alex-ID: agm006337338 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
KCaGeHO4
Alex-ID
agm006337338
Elements
5
Sites
16
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
224.38
ų
Cell a
7.6404
Å
Cell b
5.7705
Å
Cell c
5.7798
Å
α angle
61.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCaGeHO4
K
2.00 · 12.5%
Ca
2.00 · 12.5%
Ge
2.00 · 12.5%
H
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-2.3603
eV/atom
Corrected total energy
-99.3536
eV
Raw total energy
-93.7353
eV

Electronic Structure

Indirect band gap
3.6569
eV
Direct band gap
3.6618
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE4_5_spg4

Decomposition

K2Ge(H4O3)3 K4Ca(GeO3)3 KH3O2 Ca2GeO4

Computed at

2024-02-25 09:58:22

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: agm006337338).

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 agm006337338
data_agm006337338
_cell_length_a     7.64041
_cell_length_b     5.77051
_cell_length_c     5.77983
_cell_angle_alpha  61.70276
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.37534
_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 0.76517 0.71738 0.64746 1.00000
  K2 K 0.26517 0.28262 0.35254 1.00000
  Ca1 Ca 0.51580 0.00800 0.00393 1.00000
  Ca2 Ca 0.01580 0.99200 0.99607 1.00000
  Ge1 Ge 0.75419 0.37306 0.32185 1.00000
  Ge2 Ge 0.25419 0.62694 0.67815 1.00000
  H1 H 0.99775 0.46133 0.03602 1.00000
  H2 H 0.49775 0.53867 0.96398 1.00000
  O1 O 0.76337 0.20484 0.66760 1.00000
  O2 O 0.26337 0.79516 0.33240 1.00000
  O3 O 0.76227 0.72026 0.18952 1.00000
  O4 O 0.26227 0.27974 0.81048 1.00000
  O5 O 0.57932 0.28120 0.18246 1.00000
  O6 O 0.07932 0.71880 0.81754 1.00000
  O7 O 0.94513 0.28644 0.18117 1.00000
  O8 O 0.44513 0.71356 0.81883 1.00000
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