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KBaTiMn(GeO3)4

Alexandria ALEX

Alex-ID: agm010488279 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
KBaTiMn(GeO3)4
Alex-ID
agm010488279
Elements
6
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
277.37
ų
Cell a
7.1275
Å
Cell b
7.1275
Å
Cell c
5.6864
Å
α angle
78.64
°
β angle
78.64
°
γ angle
85.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBaTiMn(GeO3)4
K
1.00 · 5.0%
Ba
1.00 · 5.0%
Ti
1.00 · 5.0%
Mn
1.00 · 5.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-2.4090
eV/atom
Corrected total energy
-146.2366
eV
Raw total energy
-136.1282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2088
eV
DOS at Fermi level
3.3161
Total magnetisation
5.9569
μB

Additional Information

Prototype ID

ABCDE4F12_1_spg5

Decomposition

K4Ge9O20 K2Ti6O13 BaGe4O9 Ba2MnGe2O7 TiMnO3 Ge

Computed at

2024-04-22 23:43:39.455490

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: agm010488279).

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 agm010488279
data_agm010488279
_cell_length_a     7.12747
_cell_length_b     7.12747
_cell_length_c     5.68641
_cell_angle_alpha  78.63514
_cell_angle_beta   78.63514
_cell_angle_gamma  85.25261
_cell_volume       277.36674
_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 0.30938 0.69062 0.00000 1.00000
  Ba1 Ba 0.69282 0.30718 0.50000 1.00000
  Ti1 Ti 0.10705 0.89295 0.50000 1.00000
  Mn1 Mn 0.90675 0.09325 0.00000 1.00000
  Ge1 Ge 0.81075 0.62984 0.93803 1.00000
  Ge2 Ge 0.37016 0.18925 0.06197 1.00000
  Ge3 Ge 0.18762 0.37577 0.55485 1.00000
  Ge4 Ge 0.62423 0.81238 0.44515 1.00000
  O1 O 0.65905 0.63449 0.71547 1.00000
  O2 O 0.36551 0.34095 0.28453 1.00000
  O3 O 0.33360 0.35867 0.78454 1.00000
  O4 O 0.64133 0.66640 0.21546 1.00000
  O5 O 0.90099 0.39738 0.02004 1.00000
  O6 O 0.60262 0.09901 0.97996 1.00000
  O7 O 0.09844 0.61429 0.47458 1.00000
  O8 O 0.38571 0.90156 0.52542 1.00000
  O9 O 0.96899 0.82136 0.84959 1.00000
  O10 O 0.17864 0.03101 0.15041 1.00000
  O11 O 0.03742 0.18104 0.61293 1.00000
  O12 O 0.81896 0.96258 0.38707 1.00000
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