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KBaScNi(GeO3)4

Alexandria ALEX

Alex-ID: agm010426751 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
KBaScNi(GeO3)4
Alex-ID
agm010426751
Elements
6
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
273.46
ų
Cell a
7.1032
Å
Cell b
7.1032
Å
Cell c
5.6322
Å
α angle
78.97
°
β angle
78.97
°
γ angle
85.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBaScNi(GeO3)4
K
1.00 · 5.0%
Ba
1.00 · 5.0%
Sc
1.00 · 5.0%
Ni
1.00 · 5.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-2.3997
eV/atom
Corrected total energy
-141.1032
eV
Raw total energy
-130.5117
eV

Electronic Structure

Indirect band gap
3.1313
eV
Direct band gap
3.2137
eV
DOS at Fermi level
0.0000
Total magnetisation
1.8953
μB

Additional Information

Prototype ID

ABCDE4F12_1_spg5

Decomposition

KSc(GeO3)2 Sc2GeO5 Ni2GeO4 K4Ge9O20 BaGeO3

Computed at

2024-04-08 02:57:17

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: agm010426751).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010426751
data_agm010426751
_cell_length_a     7.10320
_cell_length_b     7.10320
_cell_length_c     5.63216
_cell_angle_alpha  78.97366
_cell_angle_beta   78.97366
_cell_angle_gamma  85.23492
_cell_volume       273.45869
_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 0.31092 0.68908 0.50000 1.00000
  Ba1 Ba 0.69348 0.30652 0.00000 1.00000
  Sc1 Sc 0.10107 0.89893 0.00000 1.00000
  Ni1 Ni 0.90869 0.09131 0.50000 1.00000
  Ge1 Ge 0.81214 0.62797 0.44306 1.00000
  Ge2 Ge 0.37203 0.18786 0.55694 1.00000
  Ge3 Ge 0.18559 0.37304 0.05963 1.00000
  Ge4 Ge 0.62696 0.81441 0.94037 1.00000
  O1 O 0.66366 0.63866 0.21234 1.00000
  O2 O 0.36134 0.33634 0.78766 1.00000
  O3 O 0.33736 0.36335 0.28225 1.00000
  O4 O 0.63665 0.66264 0.71775 1.00000
  O5 O 0.90026 0.39310 0.52456 1.00000
  O6 O 0.60690 0.09974 0.47544 1.00000
  O7 O 0.09482 0.60853 0.98374 1.00000
  O8 O 0.39147 0.90518 0.01626 1.00000
  O9 O 0.96249 0.82344 0.37179 1.00000
  O10 O 0.17656 0.03751 0.62821 1.00000
  O11 O 0.03490 0.17726 0.12915 1.00000
  O12 O 0.82274 0.96510 0.87085 1.00000
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