KCa5ThMn5(GeO3)12

Alexandria ALEX

Alex-ID: agm010337690 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

KCa5ThMn5(GeO3)12

Alex-ID

agm010337690

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

802.19

Å³

Cell a

7.0319

Cell b

7.0319

Cell c

16.9193

α angle

78.70

β angle

101.30

γ angle

96.39

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KCa5ThMn5(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

0.1373

eV/atom

Formation energy

-2.3697

eV/atom

Corrected total energy

-440.4703

Raw total energy

-406.7836

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0035

DOS at Fermi level

2.7922

Total magnetisation

13.0051

μB

Additional Information

Prototype ID

ABC5D5E12F36_0_spg5

Decomposition

CaMnGeO4 CaMn(GeO3)2 K4Ge9O20 ThO2 Ge

Computed at

2025-04-02 21:57:59

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: agm010337690).

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 agm010337690
data_agm010337690
_cell_length_a     7.03185
_cell_length_b     7.03185
_cell_length_c     16.91931
_cell_angle_alpha  78.70239
_cell_angle_beta   101.29761
_cell_angle_gamma  96.38545
_cell_volume       802.18856
_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 0.31289 0.31289 0.50000 1.00000
  Ca1 Ca 0.69965 0.68192 0.31953 1.00000
  Ca2 Ca 0.30515 0.30797 0.15866 1.00000
  Ca3 Ca 0.70116 0.70116 0.00000 1.00000
  Ca4 Ca 0.30797 0.30515 0.84134 1.00000
  Ca5 Ca 0.68192 0.69965 0.68047 1.00000
  Th1 Th 0.91007 0.91007 0.50000 1.00000
  Mn1 Mn 0.10237 0.10160 0.32218 1.00000
  Mn2 Mn 0.91109 0.91026 0.16337 1.00000
  Mn3 Mn 0.09123 0.09123 0.00000 1.00000
  Mn4 Mn 0.91026 0.91109 0.83663 1.00000
  Mn5 Mn 0.10160 0.10237 0.67782 1.00000
  Ge1 Ge 0.18929 0.61700 0.31979 1.00000
  Ge2 Ge 0.61429 0.19373 0.33115 1.00000
  Ge3 Ge 0.38614 0.81334 0.15627 1.00000
  Ge4 Ge 0.81682 0.38761 0.16937 1.00000
  Ge5 Ge 0.18911 0.62068 0.99145 1.00000
  Ge6 Ge 0.62068 0.18911 0.00855 1.00000
  Ge7 Ge 0.38761 0.81682 0.83063 1.00000
  Ge8 Ge 0.81334 0.38614 0.84373 1.00000
  Ge9 Ge 0.19373 0.61429 0.66885 1.00000
  Ge10 Ge 0.61700 0.18929 0.68021 1.00000
  Ge11 Ge 0.37665 0.79047 0.49090 1.00000
  Ge12 Ge 0.79047 0.37665 0.50910 1.00000
  O1 O 0.38938 0.67520 0.40497 1.00000
  O2 O 0.08894 0.38374 0.34931 1.00000
  O3 O 0.01994 0.79875 0.29104 1.00000
  O4 O 0.78284 0.01072 0.36205 1.00000
  O5 O 0.37915 0.11946 0.29058 1.00000
  O6 O 0.33690 0.61643 0.24154 1.00000
  O7 O 0.67695 0.39136 0.25004 1.00000
  O8 O 0.62716 0.88594 0.19390 1.00000
  O9 O 0.20823 0.98245 0.12917 1.00000
  O10 O 0.98168 0.20568 0.19470 1.00000
  O11 O 0.89290 0.62655 0.13195 1.00000
  O12 O 0.38609 0.67405 0.07572 1.00000
  O13 O 0.61524 0.33103 0.08755 1.00000
  O14 O 0.11159 0.38265 0.02914 1.00000
  O15 O 0.01723 0.79657 0.96205 1.00000
  O16 O 0.79657 0.01723 0.03795 1.00000
  O17 O 0.38265 0.11159 0.97086 1.00000
  O18 O 0.33103 0.61524 0.91245 1.00000
  O19 O 0.67405 0.38609 0.92428 1.00000
  O20 O 0.62655 0.89290 0.86805 1.00000
  O21 O 0.20568 0.98168 0.80530 1.00000
  O22 O 0.98245 0.20823 0.87083 1.00000
  O23 O 0.88594 0.62716 0.80610 1.00000
  O24 O 0.39136 0.67695 0.74996 1.00000
  O25 O 0.61643 0.33690 0.75846 1.00000
  O26 O 0.11946 0.37915 0.70942 1.00000
  O27 O 0.01072 0.78284 0.63795 1.00000
  O28 O 0.79875 0.01994 0.70896 1.00000
  O29 O 0.38374 0.08894 0.65069 1.00000
  O30 O 0.31554 0.62310 0.58206 1.00000
  O31 O 0.67520 0.38938 0.59503 1.00000
  O32 O 0.61217 0.87524 0.53449 1.00000
  O33 O 0.20524 0.96817 0.45524 1.00000
  O34 O 0.96817 0.20524 0.54476 1.00000
  O35 O 0.87524 0.61217 0.46551 1.00000
  O36 O 0.62310 0.31554 0.41794 1.00000

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