KCa3FeCo(Ge2O7)2

Alexandria ALEX

Alex-ID: agm010374632 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

KCa3FeCo(Ge2O7)2

Alex-ID

agm010374632

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

355.07

Å³

Cell a

5.3553

Cell b

8.0169

Cell c

8.2888

α angle

91.99

β angle

93.20

γ angle

90.54

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KCa3FeCo(Ge2O7)2

1.00 · 4.2%

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0332

eV/atom

Formation energy

-2.4246

eV/atom

Corrected total energy

-168.7697

Raw total energy

-154.3306

Electronic Structure

Indirect band gap

2.0053

Direct band gap

2.0470

DOS at Fermi level

0.0000

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

ABCD3E4F14_3_spg1

Decomposition

K2Co(GeO3)2 CaCoGeO4 Ca3Fe2(GeO4)3 K4Ge9O20 K2Ca2(GeO3)3

Computed at

2024-04-08 15:40:07

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: agm010374632).

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 agm010374632
data_agm010374632
_cell_length_a     5.35530
_cell_length_b     8.01692
_cell_length_c     8.28877
_cell_angle_alpha  91.98812
_cell_angle_beta   93.20366
_cell_angle_gamma  90.53518
_cell_volume       355.06907
_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 0.50898 0.31742 0.16048 1.00000
  Ca1 Ca 0.46422 0.12717 0.68902 1.00000
  Ca2 Ca 0.48344 0.66277 0.85758 1.00000
  Ca3 Ca 0.52532 0.84447 0.31047 1.00000
  Fe1 Fe 0.02570 0.52379 0.48993 1.00000
  Co1 Co 0.99290 0.99542 0.00004 1.00000
  Ge1 Ge 0.98328 0.12825 0.37352 1.00000
  Ge2 Ge 0.02151 0.36145 0.84184 1.00000
  Ge3 Ge 0.93064 0.86164 0.65479 1.00000
  Ge4 Ge 0.05315 0.65583 0.13571 1.00000
  O1 O 0.30236 0.09561 0.40589 1.00000
  O2 O 0.69810 0.36650 0.82505 1.00000
  O3 O 0.25187 0.84665 0.68375 1.00000
  O4 O 0.72969 0.66062 0.12537 1.00000
  O5 O 0.88222 0.33716 0.37897 1.00000
  O6 O 0.16581 0.16909 0.88342 1.00000
  O7 O 0.78181 0.68802 0.54429 1.00000
  O8 O 0.23732 0.82615 0.07203 1.00000
  O9 O 0.21303 0.62456 0.32840 1.00000
  O10 O 0.75258 0.89950 0.82676 1.00000
  O11 O 0.19221 0.43964 0.67815 1.00000
  O12 O 0.81989 0.03640 0.20097 1.00000
  O13 O 0.16958 0.49837 0.99906 1.00000
  O14 O 0.81439 0.03353 0.53450 1.00000

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