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KSrCrCo(GeO3)4

Alexandria ALEX

Alex-ID: agm010506980 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
KSrCrCo(GeO3)4
Alex-ID
agm010506980
Elements
6
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
260.05
ų
Cell a
6.9735
Å
Cell b
6.9735
Å
Cell c
5.5895
Å
α angle
78.24
°
β angle
78.24
°
γ angle
84.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSrCrCo(GeO3)4
K
1.00 · 5.0%
Sr
1.00 · 5.0%
Cr
1.00 · 5.0%
Co
1.00 · 5.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1382
eV/atom
Formation energy
-2.1299
eV/atom
Corrected total energy
-140.1048
eV
Raw total energy
-127.7904
eV

Electronic Structure

Indirect band gap
1.3291
eV
Direct band gap
1.3421
eV
DOS at Fermi level
-0.0015
Total magnetisation
4.0253
μB

Additional Information

Prototype ID

ABCDE4F12_1_spg5

Decomposition

Sr3CoGe5O14 Cr2CoO4 K4Ge9O20 Co2GeO4

Computed at

2024-04-08 02:45:50

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: agm010506980).

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 agm010506980
data_agm010506980
_cell_length_a     6.97350
_cell_length_b     6.97350
_cell_length_c     5.58954
_cell_angle_alpha  78.23515
_cell_angle_beta   78.23515
_cell_angle_gamma  84.32434
_cell_volume       260.05118
_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 0.30730 0.69270 0.50000 1.00000
  Sr1 Sr 0.69345 0.30655 0.00000 1.00000
  Cr1 Cr 0.08943 0.91057 0.00000 1.00000
  Co1 Co 0.90281 0.09719 0.50000 1.00000
  Ge1 Ge 0.81603 0.62339 0.44899 1.00000
  Ge2 Ge 0.37661 0.18397 0.55101 1.00000
  Ge3 Ge 0.19004 0.37927 0.04305 1.00000
  Ge4 Ge 0.62073 0.80996 0.95695 1.00000
  O1 O 0.66578 0.62100 0.22155 1.00000
  O2 O 0.37900 0.33422 0.77845 1.00000
  O3 O 0.34145 0.36128 0.27052 1.00000
  O4 O 0.63872 0.65855 0.72948 1.00000
  O5 O 0.90492 0.38485 0.55255 1.00000
  O6 O 0.61515 0.09508 0.44745 1.00000
  O7 O 0.09284 0.61947 0.97233 1.00000
  O8 O 0.38053 0.90716 0.02767 1.00000
  O9 O 0.96711 0.82376 0.36136 1.00000
  O10 O 0.17624 0.03289 0.63864 1.00000
  O11 O 0.02869 0.18680 0.11177 1.00000
  O12 O 0.81320 0.97131 0.88823 1.00000
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