KCa2HfNi2(GeO3)6

Alexandria ALEX

Alex-ID: agm010346532 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

KCa2HfNi2(GeO3)6

Alex-ID

agm010346532

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

771.41

Å³

Cell a

14.7400

Cell b

14.7400

Cell c

5.6357

α angle

84.58

β angle

95.42

γ angle

40.87

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KCa2HfNi2(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

0.0890

eV/atom

Formation energy

-2.3134

eV/atom

Corrected total energy

-425.9644

Raw total energy

-392.0259

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0025

DOS at Fermi level

5.9571

Total magnetisation

7.9635

μB

Additional Information

Prototype ID

ABC2D2E6F18_1_spg15

Decomposition

K4Ge9O20 CaGeO3 Ni2GeO4 CaHfGe2O7 Ni

Computed at

2025-02-20 16:03:08

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: agm010346532).

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 agm010346532
data_agm010346532
_cell_length_a     14.73999
_cell_length_b     14.73999
_cell_length_c     5.63573
_cell_angle_alpha  84.58073
_cell_angle_beta   95.41927
_cell_angle_gamma  40.87353
_cell_volume       771.41015
_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 0.22670 0.22670 0.25000 1.00000
  K2 K 0.77330 0.77330 0.75000 1.00000
  Ca1 Ca 0.90199 0.90199 0.25000 1.00000
  Ca2 Ca 0.56260 0.56260 0.25000 1.00000
  Ca3 Ca 0.43740 0.43740 0.75000 1.00000
  Ca4 Ca 0.09801 0.09801 0.75000 1.00000
  Hf1 Hf 0.69715 0.69715 0.25000 1.00000
  Hf2 Hf 0.30285 0.30285 0.75000 1.00000
  Ni1 Ni 0.36781 0.36781 0.25000 1.00000
  Ni2 Ni 0.02799 0.02799 0.25000 1.00000
  Ni3 Ni 0.97201 0.97201 0.75000 1.00000
  Ni4 Ni 0.63219 0.63219 0.75000 1.00000
  Ge1 Ge 0.25331 0.68288 0.22712 1.00000
  Ge2 Ge 0.68288 0.25331 0.27288 1.00000
  Ge3 Ge 0.91966 0.34052 0.22402 1.00000
  Ge4 Ge 0.65948 0.08034 0.72402 1.00000
  Ge5 Ge 0.34052 0.91966 0.27598 1.00000
  Ge6 Ge 0.59237 0.01812 0.21778 1.00000
  Ge7 Ge 0.08034 0.65948 0.77598 1.00000
  Ge8 Ge 0.31712 0.74669 0.72712 1.00000
  Ge9 Ge 0.01812 0.59237 0.28222 1.00000
  Ge10 Ge 0.74669 0.31712 0.77288 1.00000
  Ge11 Ge 0.98188 0.40763 0.71778 1.00000
  Ge12 Ge 0.40763 0.98188 0.78222 1.00000
  O1 O 0.63114 0.35087 0.51040 1.00000
  O2 O 0.28469 0.54505 0.34726 1.00000
  O3 O 0.07794 0.86175 0.13212 1.00000
  O4 O 0.29935 0.00800 0.52465 1.00000
  O5 O 0.86175 0.07794 0.36788 1.00000
  O6 O 0.93705 0.21302 0.33932 1.00000
  O7 O 0.99200 0.70065 0.02465 1.00000
  O8 O 0.54505 0.28469 0.15274 1.00000
  O9 O 0.74468 0.52911 0.13612 1.00000
  O10 O 0.78698 0.06295 0.83932 1.00000
  O11 O 0.35087 0.63114 0.98960 1.00000
  O12 O 0.96946 0.69213 0.50862 1.00000
  O13 O 0.47089 0.25532 0.63612 1.00000
  O14 O 0.52911 0.74468 0.36388 1.00000
  O15 O 0.60488 0.88711 0.29137 1.00000
  O16 O 0.64913 0.36886 0.01040 1.00000
  O17 O 0.21302 0.93705 0.16068 1.00000
  O18 O 0.25532 0.47089 0.86388 1.00000
  O19 O 0.41615 0.20195 0.12249 1.00000
  O20 O 0.45495 0.71531 0.84726 1.00000
  O21 O 0.00800 0.29935 0.97535 1.00000
  O22 O 0.06295 0.78698 0.66068 1.00000
  O23 O 0.13825 0.92206 0.63212 1.00000
  O24 O 0.20195 0.41615 0.37751 1.00000
  O25 O 0.70065 0.99200 0.47535 1.00000
  O26 O 0.30787 0.03054 0.00862 1.00000
  O27 O 0.88711 0.60488 0.20863 1.00000
  O28 O 0.92206 0.13825 0.86788 1.00000
  O29 O 0.11289 0.39512 0.79137 1.00000
  O30 O 0.69213 0.96946 0.99138 1.00000
  O31 O 0.71531 0.45495 0.65274 1.00000
  O32 O 0.79805 0.58385 0.62249 1.00000
  O33 O 0.36886 0.64913 0.48960 1.00000
  O34 O 0.58385 0.79805 0.87751 1.00000
  O35 O 0.39512 0.11289 0.70863 1.00000
  O36 O 0.03054 0.30787 0.49138 1.00000

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