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KBa3MnCo(Ge2O7)2

Alexandria ALEX

Alex-ID: agm010371920 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KBa3MnCo(Ge2O7)2
Alex-ID
agm010371920
Elements
6
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
409.74
ų
Cell a
5.7121
Å
Cell b
8.4504
Å
Cell c
8.4888
Å
α angle
90.28
°
β angle
90.30
°
γ angle
90.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa3MnCo(Ge2O7)2
K
1.00 · 4.2%
Ba
3.00 · 12.5%
Mn
1.00 · 4.2%
Co
1.00 · 4.2%
Ge
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-2.4242
eV/atom
Corrected total energy
-169.2284
eV
Raw total energy
-155.8415
eV

Electronic Structure

Indirect band gap
0.7317
eV
Direct band gap
0.7502
eV
DOS at Fermi level
-0.2791
Total magnetisation
9.0001
μB

Additional Information

Prototype ID

ABCD3E4F14_3_spg1

Decomposition

K2Co(GeO3)2 Mn2O3 BaGeO3 Ba2CoGe2O7

Computed at

2024-07-24 10:20:45.496073

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: agm010371920).

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 agm010371920
data_agm010371920
_cell_length_a     5.71211
_cell_length_b     8.45043
_cell_length_c     8.48881
_cell_angle_alpha  90.27927
_cell_angle_beta   90.29813
_cell_angle_gamma  90.24916
_cell_volume       409.73920
_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 0.51118 0.16728 0.66956 1.00000
  Ba1 Ba 0.49382 0.66178 0.83276 1.00000
  Ba2 Ba 0.50604 0.83980 0.34426 1.00000
  Ba3 Ba 0.49120 0.33308 0.16386 1.00000
  Mn1 Mn 0.99829 0.50258 0.50113 1.00000
  Co1 Co 0.00059 0.99721 0.00137 1.00000
  Ge1 Ge 0.97013 0.35804 0.86346 1.00000
  Ge2 Ge 0.03624 0.86375 0.64022 1.00000
  Ge3 Ge 0.96411 0.64243 0.13940 1.00000
  Ge4 Ge 0.03022 0.13652 0.35528 1.00000
  O1 O 0.27301 0.36679 0.87178 1.00000
  O2 O 0.73421 0.84845 0.63519 1.00000
  O3 O 0.26805 0.64411 0.13893 1.00000
  O4 O 0.72787 0.12731 0.34400 1.00000
  O5 O 0.81934 0.41473 0.69178 1.00000
  O6 O 0.16703 0.91873 0.82750 1.00000
  O7 O 0.80831 0.59532 0.31264 1.00000
  O8 O 0.17870 0.06053 0.17998 1.00000
  O9 O 0.16918 0.31962 0.38922 1.00000
  O10 O 0.82234 0.82165 0.06966 1.00000
  O11 O 0.19943 0.69420 0.58217 1.00000
  O12 O 0.83765 0.17710 0.93576 1.00000
  O13 O 0.15535 0.01063 0.50672 1.00000
  O14 O 0.83771 0.49838 0.00337 1.00000
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