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KGaH2CO5

Alexandria ALEX

Alex-ID: agm007377528 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
KGaH2CO5
Alex-ID
agm007377528
Elements
5
Sites
20
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
247.32
ų
Cell a
7.4398
Å
Cell b
7.4398
Å
Cell c
7.4398
Å
α angle
133.08
°
β angle
122.11
°
γ angle
77.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGaH2CO5
K
2.00 · 10.0%
Ga
2.00 · 10.0%
H
4.00 · 20.0%
C
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-1.9032
eV/atom
Corrected total energy
-127.3156
eV
Raw total energy
-120.2927
eV

Electronic Structure

Indirect band gap
3.6863
eV
Direct band gap
3.8732
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E5_14_spg74

Decomposition

KHCO3 GaHO2

Computed at

2024-02-09 10:56:53

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: agm007377528).

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 agm007377528
data_agm007377528
_cell_length_a     7.43982
_cell_length_b     7.43982
_cell_length_c     7.43982
_cell_angle_alpha  133.07730
_cell_angle_beta   122.11339
_cell_angle_gamma  77.60905
_cell_volume       247.32403
_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 0.00000 0.50000 0.50000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  H1 H 0.18214 0.21259 0.96955 1.00000
  H2 H 0.25697 0.78741 0.46955 1.00000
  H3 H 0.81786 0.78741 0.03045 1.00000
  H4 H 0.74303 0.21259 0.53045 1.00000
  C1 C 0.26994 0.01994 0.25000 1.00000
  C2 C 0.73006 0.98006 0.75000 1.00000
  O1 O 0.16069 0.91069 0.25000 1.00000
  O2 O 0.83931 0.08931 0.75000 1.00000
  O3 O 0.32720 0.88405 0.05685 1.00000
  O4 O 0.67280 0.11595 0.94315 1.00000
  O5 O 0.67280 0.72965 0.55685 1.00000
  O6 O 0.32720 0.27035 0.44315 1.00000
  O7 O 0.33901 0.27245 0.06656 1.00000
  O8 O 0.29411 0.72755 0.56656 1.00000
  O9 O 0.66099 0.72755 0.93344 1.00000
  O10 O 0.70589 0.27245 0.43344 1.00000
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