KCa2CeMg2(GeO3)6

Alexandria ALEX

Alex-ID: agm010348070 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

KCa2CeMg2(GeO3)6

Alex-ID

agm010348070

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

802.96

Å³

Cell a

5.5970

Cell b

10.3856

Cell c

15.1798

α angle

70.02

β angle

85.10

γ angle

75.53

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KCa2CeMg2(GeO3)6

2.00 · 3.3%

4.00 · 6.7%

2.00 · 3.3%

4.00 · 6.7%

12.00 · 20.0%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0297

eV/atom

Formation energy

-2.6377

eV/atom

Corrected total energy

-420.6234

Raw total energy

-395.3410

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0539

DOS at Fermi level

5.5810

Total magnetisation

1.7338

μB

Additional Information

Prototype ID

ABC2D2E6F18_1_spg15

Decomposition

K2CeGe2O7 CaMg(GeO3)2 CeO2 K4Ge9O20 Ge

Computed at

2025-03-01 12:49:47

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: agm010348070).

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 agm010348070
data_agm010348070
_cell_length_a     5.59700
_cell_length_b     10.38564
_cell_length_c     15.17982
_cell_angle_alpha  70.01753
_cell_angle_beta   85.09509
_cell_angle_gamma  75.53197
_cell_volume       802.95902
_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 0.25001 0.77594 0.44846 1.00000
  K2 K 0.74999 0.22406 0.55154 1.00000
  Ca1 Ca 0.25001 0.09666 0.80656 1.00000
  Ca2 Ca 0.24992 0.43908 0.12191 1.00000
  Ca3 Ca 0.75008 0.56092 0.87809 1.00000
  Ca4 Ca 0.74999 0.90334 0.19344 1.00000
  Ce1 Ce 0.24993 0.30108 0.39785 1.00000
  Ce2 Ce 0.75007 0.69892 0.60215 1.00000
  Mg1 Mg 0.25009 0.62729 0.74528 1.00000
  Mg2 Mg 0.24997 0.97216 0.05567 1.00000
  Mg3 Mg 0.75003 0.02784 0.94433 1.00000
  Mg4 Mg 0.74991 0.37271 0.25472 1.00000
  Ge1 Ge 0.23065 0.74757 0.93788 1.00000
  Ge2 Ge 0.26938 0.31451 0.93788 1.00000
  Ge3 Ge 0.22782 0.08483 0.25216 1.00000
  Ge4 Ge 0.72791 0.33694 0.74780 1.00000
  Ge5 Ge 0.27209 0.66306 0.25220 1.00000
  Ge6 Ge 0.23141 0.40487 0.62170 1.00000
  Ge7 Ge 0.77218 0.91517 0.74784 1.00000
  Ge8 Ge 0.73062 0.68549 0.06212 1.00000
  Ge9 Ge 0.26870 0.97336 0.62166 1.00000
  Ge10 Ge 0.76935 0.25243 0.06212 1.00000
  Ge11 Ge 0.73130 0.02664 0.37834 1.00000
  Ge12 Ge 0.76859 0.59513 0.37830 1.00000
  O1 O 0.51617 0.36602 0.97981 1.00000
  O2 O 0.35053 0.71292 0.83672 1.00000
  O3 O 0.13502 0.91989 0.94143 1.00000
  O4 O 0.51798 0.70965 0.29786 1.00000
  O5 O 0.36498 0.13865 0.94143 1.00000
  O6 O 0.34386 0.05501 0.14992 1.00000
  O7 O 0.01801 0.00743 0.70212 1.00000
  O8 O 0.14964 0.45025 0.83673 1.00000
  O9 O 0.12979 0.25751 0.25744 1.00000
  O10 O 0.84388 0.20494 0.85003 1.00000
  O11 O 0.98385 0.65415 0.97979 1.00000
  O12 O 0.51202 0.01692 0.66863 1.00000
  O13 O 0.62993 0.51491 0.74252 1.00000
  O14 O 0.37007 0.48509 0.25748 1.00000
  O15 O 0.29711 0.39296 0.51024 1.00000
  O16 O 0.01615 0.34585 0.02021 1.00000
  O17 O 0.15612 0.79506 0.14997 1.00000
  O18 O 0.87021 0.74249 0.74256 1.00000
  O19 O 0.16104 0.57483 0.62816 1.00000
  O20 O 0.85036 0.54975 0.16327 1.00000
  O21 O 0.98199 0.99257 0.29788 1.00000
  O22 O 0.65614 0.94499 0.85008 1.00000
  O23 O 0.63502 0.86135 0.05857 1.00000
  O24 O 0.33899 0.79695 0.62809 1.00000
  O25 O 0.48202 0.29035 0.70214 1.00000
  O26 O 0.01193 0.68566 0.33144 1.00000
  O27 O 0.20311 0.09669 0.51023 1.00000
  O28 O 0.86498 0.08011 0.05857 1.00000
  O29 O 0.79689 0.90331 0.48977 1.00000
  O30 O 0.98807 0.31434 0.66856 1.00000
  O31 O 0.64947 0.28708 0.16328 1.00000
  O32 O 0.66101 0.20305 0.37191 1.00000
  O33 O 0.48383 0.63398 0.02019 1.00000
  O34 O 0.83896 0.42517 0.37184 1.00000
  O35 O 0.70289 0.60704 0.48976 1.00000
  O36 O 0.48798 0.98308 0.33137 1.00000

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