KBa9Mn10(GeO3)20

Alexandria ALEX

Alex-ID: agm010343052 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

KBa9Mn10(GeO3)20

Alex-ID

agm010343052

Elements

Sites

100

Space group

C2 (#5)

Crystal system

monoclinic

Volume

1,408.60

Å³

Cell a

7.2209

Cell b

7.2209

Cell c

27.3131

α angle

84.85

β angle

84.85

γ angle

85.23

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KBa9Mn10(GeO3)20

1.00 · 1.0%

9.00 · 9.0%

10.00 · 10.0%

20.00 · 20.0%

60.00 · 60.0%

Energy & Stability

Energy above hull

0.1470

eV/atom

Formation energy

-2.2511

eV/atom

Corrected total energy

-725.0557

Raw total energy

-666.1098

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0003

DOS at Fermi level

6.7110

Total magnetisation

5.0017

μB

Additional Information

Prototype ID

AB9C10D20E60_6_spg5

Decomposition

Ba3Mn2(Ge2O7)2 BaGe4O9 K4Ge9O20 Ba2MnGe2O7 Mn2GeO4

Computed at

2024-09-03 16:07:50.808746

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: agm010343052).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010343052
data_agm010343052
_cell_length_a     7.22092
_cell_length_b     7.22092
_cell_length_c     27.31313
_cell_angle_alpha  84.84611
_cell_angle_beta   84.84611
_cell_angle_gamma  85.22715
_cell_volume       1408.60332
_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 0.24719 0.75281 0.50000 1.00000
  Ba1 Ba 0.54922 0.27742 0.59657 1.00000
  Ba2 Ba 0.05728 0.52952 0.70208 1.00000
  Ba3 Ba 0.34393 0.05119 0.80059 1.00000
  Ba4 Ba 0.85633 0.33931 0.89950 1.00000
  Ba5 Ba 0.14578 0.85422 0.00000 1.00000
  Ba6 Ba 0.66069 0.14367 0.10050 1.00000
  Ba7 Ba 0.94881 0.65607 0.19941 1.00000
  Ba8 Ba 0.47048 0.94272 0.29792 1.00000
  Ba9 Ba 0.72258 0.45078 0.40343 1.00000
  Mn1 Mn 0.85511 0.14489 0.50000 1.00000
  Mn2 Mn 0.94291 0.85568 0.60082 1.00000
  Mn3 Mn 0.66601 0.94548 0.69988 1.00000
  Mn4 Mn 0.74883 0.65777 0.79966 1.00000
  Mn5 Mn 0.46180 0.74128 0.90099 1.00000
  Mn6 Mn 0.54259 0.45741 0.00000 1.00000
  Mn7 Mn 0.25872 0.53820 0.09901 1.00000
  Mn8 Mn 0.34223 0.25117 0.20034 1.00000
  Mn9 Mn 0.05452 0.33399 0.30012 1.00000
  Mn10 Mn 0.14432 0.05709 0.39918 1.00000
  Ge1 Ge 0.46581 0.76732 0.61763 1.00000
  Ge2 Ge 0.04699 0.33839 0.58876 1.00000
  Ge3 Ge 0.55924 0.46500 0.71270 1.00000
  Ge4 Ge 0.15615 0.02838 0.68157 1.00000
  Ge5 Ge 0.27272 0.55195 0.81344 1.00000
  Ge6 Ge 0.85863 0.13108 0.78375 1.00000
  Ge7 Ge 0.35753 0.26407 0.91313 1.00000
  Ge8 Ge 0.93649 0.84547 0.88781 1.00000
  Ge9 Ge 0.06628 0.35252 0.01234 1.00000
  Ge10 Ge 0.64748 0.93372 0.98766 1.00000
  Ge11 Ge 0.15453 0.06351 0.11219 1.00000
  Ge12 Ge 0.73593 0.64247 0.08687 1.00000
  Ge13 Ge 0.86892 0.14137 0.21625 1.00000
  Ge14 Ge 0.44805 0.72728 0.18656 1.00000
  Ge15 Ge 0.97162 0.84385 0.31843 1.00000
  Ge16 Ge 0.53500 0.44076 0.28730 1.00000
  Ge17 Ge 0.66161 0.95301 0.41124 1.00000
  Ge18 Ge 0.23268 0.53419 0.38237 1.00000
  Ge19 Ge 0.73547 0.68112 0.51336 1.00000
  Ge20 Ge 0.31888 0.26453 0.48664 1.00000
  O1 O 0.53619 0.66293 0.56005 1.00000
  O2 O 0.24527 0.88747 0.61400 1.00000
  O3 O 0.64438 0.90597 0.62917 1.00000
  O4 O 0.91080 0.16110 0.57673 1.00000
  O5 O 0.94304 0.54843 0.60845 1.00000
  O6 O 0.43312 0.55933 0.65865 1.00000
  O7 O 0.17714 0.24641 0.64278 1.00000
  O8 O 0.66171 0.25296 0.69363 1.00000
  O9 O 0.69332 0.64823 0.72319 1.00000
  O10 O 0.95329 0.90526 0.67903 1.00000
  O11 O 0.36749 0.94517 0.70725 1.00000
  O12 O 0.36624 0.42740 0.75880 1.00000
  O13 O 0.05863 0.15522 0.74042 1.00000
  O14 O 0.06030 0.65596 0.79606 1.00000
  O15 O 0.44813 0.68854 0.82675 1.00000
  O16 O 0.70922 0.96160 0.77147 1.00000
  O17 O 0.76149 0.34851 0.80017 1.00000
  O18 O 0.23365 0.35507 0.85823 1.00000
  O19 O 0.96649 0.03987 0.84158 1.00000
  O20 O 0.46403 0.05194 0.89581 1.00000
  O21 O 0.49382 0.44191 0.92562 1.00000
  O22 O 0.76028 0.70612 0.87647 1.00000
  O23 O 0.15289 0.74905 0.90476 1.00000
  O24 O 0.15891 0.22829 0.95754 1.00000
  O25 O 0.84532 0.96949 0.94276 1.00000
  O26 O 0.85286 0.45403 0.99455 1.00000
  O27 O 0.24456 0.48916 0.02472 1.00000
  O28 O 0.51084 0.75544 0.97528 1.00000
  O29 O 0.54597 0.14714 0.00545 1.00000
  O30 O 0.03051 0.15468 0.05724 1.00000
  O31 O 0.77171 0.84109 0.04246 1.00000
  O32 O 0.25095 0.84711 0.09524 1.00000
  O33 O 0.29388 0.23972 0.12353 1.00000
  O34 O 0.55809 0.50618 0.07438 1.00000
  O35 O 0.94806 0.53597 0.10419 1.00000
  O36 O 0.96013 0.03351 0.15842 1.00000
  O37 O 0.64493 0.76635 0.14177 1.00000
  O38 O 0.65149 0.23851 0.19983 1.00000
  O39 O 0.03840 0.29078 0.22853 1.00000
  O40 O 0.31146 0.55187 0.17325 1.00000
  O41 O 0.34404 0.93970 0.20394 1.00000
  O42 O 0.84478 0.94137 0.25958 1.00000
  O43 O 0.57260 0.63376 0.24120 1.00000
  O44 O 0.05483 0.63251 0.29275 1.00000
  O45 O 0.09474 0.04671 0.32097 1.00000
  O46 O 0.35177 0.30668 0.27681 1.00000
  O47 O 0.74704 0.33829 0.30637 1.00000
  O48 O 0.75359 0.82286 0.35722 1.00000
  O49 O 0.44067 0.56688 0.34135 1.00000
  O50 O 0.45157 0.05696 0.39155 1.00000
  O51 O 0.83890 0.08920 0.42327 1.00000
  O52 O 0.09403 0.35562 0.37083 1.00000
  O53 O 0.11253 0.75473 0.38600 1.00000
  O54 O 0.61881 0.76332 0.45744 1.00000
  O55 O 0.33707 0.46381 0.43995 1.00000
  O56 O 0.82487 0.45859 0.50024 1.00000
  O57 O 0.88040 0.84876 0.52606 1.00000
  O58 O 0.15124 0.11960 0.47394 1.00000
  O59 O 0.54141 0.17513 0.49976 1.00000
  O60 O 0.23668 0.38119 0.54256 1.00000

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