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KLiCr2(GeO3)4

Alexandria ALEX

Alex-ID: agm011370141 · Space group: C2 (#5)

Basic Information

Formula
KLiCr2(GeO3)4
Alex-ID
agm011370141
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
244.47
ų
Cell a
6.8020
Å
Cell b
6.8020
Å
Cell c
5.5539
Å
α angle
77.48
°
β angle
77.48
°
γ angle
84.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLiCr2(GeO3)4
K
1.00 · 5.0%
Li
1.00 · 5.0%
Cr
2.00 · 10.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-2.1845
eV/atom
Corrected total energy
-143.9211
eV
Raw total energy
-131.4676
eV

Electronic Structure

Indirect band gap
2.5323
eV
Direct band gap
2.6461
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9982
μB

Additional Information

Prototype ID

ABC2D4E12_50_spg5

Decomposition

KCr3Ge2O9 K2Ge8O17 LiCrGeO4 K4Ge9O20

Computed at

2024-05-04 11:56:37.850057

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: agm011370141).

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 agm011370141
data_agm011370141
_cell_length_a     6.80200
_cell_length_b     6.80200
_cell_length_c     5.55393
_cell_angle_alpha  77.47959
_cell_angle_beta   77.47959
_cell_angle_gamma  84.09267
_cell_volume       244.46653
_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 0.69410 0.30590 0.00000 1.00000
  Li1 Li 0.25748 0.74252 0.50000 1.00000
  Cr1 Cr 0.09601 0.90399 0.00000 1.00000
  Cr2 Cr 0.91220 0.08780 0.50000 1.00000
  Ge1 Ge 0.19590 0.38609 0.02891 1.00000
  Ge2 Ge 0.38467 0.19562 0.53002 1.00000
  Ge3 Ge 0.61391 0.80410 0.97109 1.00000
  Ge4 Ge 0.80438 0.61533 0.46998 1.00000
  O1 O 0.03716 0.17751 0.12633 1.00000
  O2 O 0.19103 0.01834 0.62073 1.00000
  O3 O 0.10353 0.63078 0.91806 1.00000
  O4 O 0.33416 0.38393 0.26723 1.00000
  O5 O 0.62788 0.08579 0.45763 1.00000
  O6 O 0.37958 0.33566 0.76372 1.00000
  O7 O 0.61607 0.66584 0.73277 1.00000
  O8 O 0.36922 0.89647 0.08194 1.00000
  O9 O 0.66434 0.62042 0.23628 1.00000
  O10 O 0.91421 0.37212 0.54237 1.00000
  O11 O 0.82249 0.96284 0.87367 1.00000
  O12 O 0.98166 0.80897 0.37927 1.00000
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