K2Mn(GeO3)3

Alexandria ALEX

Alex-ID: agm011645708 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula

K2Mn(GeO3)3

Alex-ID

agm011645708

Elements

Sites

Space group

R3 (#146)

Crystal system

trigonal

Volume

467.69

Å³

Cell a

7.8579

Cell b

7.8579

Cell c

7.8579

α angle

80.63

β angle

80.63

γ angle

80.63

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Mn(GeO3)3

4.00 · 13.3%

2.00 · 6.7%

6.00 · 20.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0170

eV/atom

Formation energy

-2.0955

eV/atom

Corrected total energy

-202.5633

Raw total energy

-186.5603

Electronic Structure

Indirect band gap

1.6451

Direct band gap

1.7056

DOS at Fermi level

0.0000

Total magnetisation

5.9405

μB

Additional Information

Prototype ID

AB2C3D9_22_spg146

Decomposition

K2Ge2O5 KO4 K4Ge9O20 KMn6O12

Computed at

2025-01-29 03:29:37

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: agm011645708).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011645708
data_agm011645708
_cell_length_a     7.85793
_cell_length_b     7.85793
_cell_length_c     7.85793
_cell_angle_alpha  80.62871
_cell_angle_beta   80.62871
_cell_angle_gamma  80.62871
_cell_volume       467.68581
_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 0.76283 0.21736 0.99425 1.00000
  K2 K 0.21736 0.99425 0.76283 1.00000
  K3 K 0.99425 0.76283 0.21736 1.00000
  K4 K 0.48927 0.48927 0.48927 1.00000
  Mn1 Mn 0.77902 0.77902 0.77902 1.00000
  Mn2 Mn 0.26548 0.26548 0.26548 1.00000
  Ge1 Ge 0.10942 0.48334 0.90657 1.00000
  Ge2 Ge 0.90657 0.10942 0.48334 1.00000
  Ge3 Ge 0.48334 0.90657 0.10942 1.00000
  Ge4 Ge 0.97885 0.45537 0.56657 1.00000
  Ge5 Ge 0.56657 0.97885 0.45537 1.00000
  Ge6 Ge 0.45537 0.56657 0.97885 1.00000
  O1 O 0.69082 0.89216 0.98501 1.00000
  O2 O 0.52184 0.82345 0.32990 1.00000
  O3 O 0.32990 0.52184 0.82345 1.00000
  O4 O 0.77230 0.04524 0.34721 1.00000
  O5 O 0.04524 0.34721 0.77230 1.00000
  O6 O 0.41051 0.16573 0.44930 1.00000
  O7 O 0.37436 0.11905 0.08945 1.00000
  O8 O 0.11905 0.08945 0.37436 1.00000
  O9 O 0.44930 0.41051 0.16573 1.00000
  O10 O 0.34721 0.77230 0.04524 1.00000
  O11 O 0.08945 0.37436 0.11905 1.00000
  O12 O 0.16573 0.44930 0.41051 1.00000
  O13 O 0.82345 0.32990 0.52184 1.00000
  O14 O 0.57056 0.88075 0.67195 1.00000
  O15 O 0.67195 0.57056 0.88075 1.00000
  O16 O 0.89216 0.98501 0.69082 1.00000
  O17 O 0.88075 0.67195 0.57056 1.00000
  O18 O 0.98501 0.69082 0.89216 1.00000

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