KBa5SmFe5(GeO3)12

Alexandria ALEX

Alex-ID: agm010354568 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

KBa5SmFe5(GeO3)12

Alex-ID

agm010354568

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

865.14

Å³

Cell a

7.2794

Cell b

7.2794

Cell c

16.9539

α angle

79.01

β angle

79.01

γ angle

85.83

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KBa5SmFe5(GeO3)12

1.00 · 1.7%

5.00 · 8.3%

1.00 · 1.7%

5.00 · 8.3%

12.00 · 20.0%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0302

eV/atom

Formation energy

-2.3838

eV/atom

Corrected total energy

-434.6864

Raw total energy

-395.7390

Electronic Structure

Indirect band gap

1.9080

Direct band gap

1.9080

DOS at Fermi level

0.0000

Total magnetisation

20.0000

μB

Additional Information

Prototype ID

ABC5D5E12F36_0_spg5

Decomposition

K4Ge9O20 Sm2Ge2O7 BaGe4O9 Ba2FeGe2O7 Fe2GeO4

Computed at

2024-08-24 23:50:50.536365

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: agm010354568).

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 agm010354568
data_agm010354568
_cell_length_a     7.27944
_cell_length_b     7.27944
_cell_length_c     16.95387
_cell_angle_alpha  79.01193
_cell_angle_beta   79.01193
_cell_angle_gamma  85.83389
_cell_volume       865.13548
_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 0.69139 0.30861 0.00000 1.00000
  Ba1 Ba 0.31458 0.68805 0.82622 1.00000
  Ba2 Ba 0.69454 0.31091 0.66126 1.00000
  Ba3 Ba 0.30632 0.69368 0.50000 1.00000
  Ba4 Ba 0.68909 0.30546 0.33874 1.00000
  Ba5 Ba 0.31195 0.68542 0.17378 1.00000
  Sm1 Sm 0.09223 0.90777 0.00000 1.00000
  Fe1 Fe 0.89607 0.10962 0.83005 1.00000
  Fe2 Fe 0.09037 0.91073 0.66733 1.00000
  Fe3 Fe 0.90963 0.09037 0.50000 1.00000
  Fe4 Fe 0.08927 0.90963 0.33267 1.00000
  Fe5 Fe 0.89038 0.10393 0.16995 1.00000
  Ge1 Ge 0.81980 0.62943 0.81185 1.00000
  Ge2 Ge 0.37763 0.19117 0.84651 1.00000
  Ge3 Ge 0.63244 0.81865 0.64435 1.00000
  Ge4 Ge 0.18035 0.37613 0.68575 1.00000
  Ge5 Ge 0.81799 0.63166 0.47769 1.00000
  Ge6 Ge 0.36834 0.18201 0.52231 1.00000
  Ge7 Ge 0.62387 0.81965 0.31425 1.00000
  Ge8 Ge 0.18135 0.36756 0.35565 1.00000
  Ge9 Ge 0.80883 0.62237 0.15349 1.00000
  Ge10 Ge 0.37057 0.18020 0.18815 1.00000
  Ge11 Ge 0.63341 0.80514 0.97951 1.00000
  Ge12 Ge 0.19486 0.36659 0.02049 1.00000
  O1 O 0.63973 0.66496 0.90194 1.00000
  O2 O 0.91134 0.40360 0.83619 1.00000
  O3 O 0.97011 0.81917 0.78963 1.00000
  O4 O 0.19505 0.03597 0.86441 1.00000
  O5 O 0.60531 0.11084 0.81719 1.00000
  O6 O 0.67042 0.64175 0.73546 1.00000
  O7 O 0.33816 0.37015 0.75807 1.00000
  O8 O 0.40348 0.89917 0.67390 1.00000
  O9 O 0.81842 0.97159 0.62197 1.00000
  O10 O 0.02907 0.18944 0.70723 1.00000
  O11 O 0.10224 0.60555 0.65614 1.00000
  O12 O 0.64275 0.66877 0.56917 1.00000
  O13 O 0.35804 0.33643 0.59548 1.00000
  O14 O 0.89996 0.40296 0.50601 1.00000
  O15 O 0.97155 0.81701 0.45495 1.00000
  O16 O 0.18299 0.02845 0.54505 1.00000
  O17 O 0.59704 0.10004 0.49399 1.00000
  O18 O 0.66357 0.64196 0.40452 1.00000
  O19 O 0.33123 0.35725 0.43083 1.00000
  O20 O 0.39445 0.89776 0.34386 1.00000
  O21 O 0.81056 0.97093 0.29277 1.00000
  O22 O 0.02841 0.18158 0.37803 1.00000
  O23 O 0.10083 0.59652 0.32610 1.00000
  O24 O 0.62985 0.66184 0.24193 1.00000
  O25 O 0.35825 0.32958 0.26454 1.00000
  O26 O 0.88916 0.39469 0.18281 1.00000
  O27 O 0.96403 0.80495 0.13559 1.00000
  O28 O 0.18083 0.02989 0.21037 1.00000
  O29 O 0.59640 0.08866 0.16381 1.00000
  O30 O 0.67345 0.64173 0.07231 1.00000
  O31 O 0.33504 0.36027 0.09806 1.00000
  O32 O 0.40339 0.88351 0.00890 1.00000
  O33 O 0.81180 0.96697 0.95151 1.00000
  O34 O 0.03303 0.18820 0.04849 1.00000
  O35 O 0.11649 0.59661 0.99110 1.00000
  O36 O 0.35827 0.32655 0.92769 1.00000

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