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KCr2GaO8

Alexandria ALEX

Alex-ID: agm018888469 · Space group: R-3 (#148)

Basic Information

Formula
KCr2GaO8
Alex-ID
agm018888469
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
180.68
ų
Cell a
8.4952
Å
Cell b
8.4952
Å
Cell c
8.4952
Å
α angle
35.06
°
β angle
35.06
°
γ angle
35.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCr2GaO8
K
1.00 · 8.3%
Cr
2.00 · 16.7%
Ga
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-1.8897
eV/atom
Corrected total energy
-85.7206
eV
Raw total energy
-76.0763
eV

Electronic Structure

Indirect band gap
2.5860
eV
Direct band gap
2.6726
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

KCr3O8 KO12 K2Cr2O7 Ga2O3

Computed at

2024-09-23 05:48:26.907189

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: agm018888469).

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 agm018888469
data_agm018888469
_cell_length_a     8.49517
_cell_length_b     8.49517
_cell_length_c     8.49517
_cell_angle_alpha  35.06344
_cell_angle_beta   35.06344
_cell_angle_gamma  35.06344
_cell_volume       180.68051
_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 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.73777 0.73777 0.73777 1.00000
  Cr2 Cr 0.26223 0.26223 0.26223 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  O1 O 0.80606 0.80606 0.80606 1.00000
  O2 O 0.38328 0.76343 0.00110 1.00000
  O3 O 0.19394 0.19394 0.19394 1.00000
  O4 O 0.00110 0.38328 0.76343 1.00000
  O5 O 0.99890 0.61672 0.23657 1.00000
  O6 O 0.76343 0.00110 0.38328 1.00000
  O7 O 0.23657 0.99890 0.61672 1.00000
  O8 O 0.61672 0.23657 0.99890 1.00000
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