KBa3ZnNi(Ge2O7)2

Alexandria ALEX

Alex-ID: agm010380469 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

KBa3ZnNi(Ge2O7)2

Alex-ID

agm010380469

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

400.33

Å³

Cell a

5.7351

Cell b

8.3644

Cell c

8.3459

α angle

90.48

β angle

90.35

γ angle

90.30

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KBa3ZnNi(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

0.0290

eV/atom

Formation energy

-2.3256

eV/atom

Corrected total energy

-157.6312

Raw total energy

-145.6351

Electronic Structure

Indirect band gap

1.6450

Direct band gap

1.6648

DOS at Fermi level

0.0000

Total magnetisation

2.8150

μB

Additional Information

Prototype ID

ABCD3E4F14_3_spg1

Decomposition

K2Zn(GeO3)2 BaGeO3 K2GeO3 Ba2ZnGe2O7 Ni2GeO4 KO4

Computed at

2024-07-24 09:33:21.343419

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: agm010380469).

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 agm010380469
data_agm010380469
_cell_length_a     5.73508
_cell_length_b     8.36442
_cell_length_c     8.34586
_cell_angle_alpha  90.48222
_cell_angle_beta   90.35201
_cell_angle_gamma  90.29573
_cell_volume       400.32846
_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 0.48761 0.33199 0.83361 1.00000
  Ba1 Ba 0.50786 0.16748 0.33870 1.00000
  Ba2 Ba 0.49317 0.65509 0.16003 1.00000
  Ba3 Ba 0.50846 0.83519 0.66566 1.00000
  Zn1 Zn 0.00115 0.50024 0.49747 1.00000
  Ni1 Ni 0.99973 0.99871 0.00132 1.00000
  Ge1 Ge 0.02621 0.14018 0.64337 1.00000
  Ge2 Ge 0.96829 0.35855 0.13854 1.00000
  Ge3 Ge 0.03368 0.85921 0.35653 1.00000
  Ge4 Ge 0.97169 0.64336 0.86114 1.00000
  O1 O 0.72570 0.12894 0.63700 1.00000
  O2 O 0.26844 0.36181 0.14896 1.00000
  O3 O 0.73158 0.86164 0.35433 1.00000
  O4 O 0.27187 0.65577 0.87117 1.00000
  O5 O 0.17228 0.31670 0.58530 1.00000
  O6 O 0.82970 0.16997 0.08456 1.00000
  O7 O 0.18560 0.68208 0.40765 1.00000
  O8 O 0.81866 0.82100 0.93519 1.00000
  O9 O 0.83373 0.60642 0.67472 1.00000
  O10 O 0.18077 0.92540 0.17597 1.00000
  O11 O 0.80994 0.41942 0.31223 1.00000
  O12 O 0.16736 0.06925 0.82504 1.00000
  O13 O 0.84558 0.49263 0.99025 1.00000
  O14 O 0.16093 0.99896 0.50126 1.00000

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