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KSr3CdNi(Ge2O7)2

Alexandria ALEX

Alex-ID: agm010371748 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KSr3CdNi(Ge2O7)2
Alex-ID
agm010371748
Elements
6
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
385.05
ų
Cell a
5.4868
Å
Cell b
8.3323
Å
Cell c
8.4236
Å
α angle
90.82
°
β angle
90.41
°
γ angle
90.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSr3CdNi(Ge2O7)2
K
1.00 · 4.2%
Sr
3.00 · 12.5%
Cd
1.00 · 4.2%
Ni
1.00 · 4.2%
Ge
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-2.3032
eV/atom
Corrected total energy
-156.0382
eV
Raw total energy
-144.0421
eV

Electronic Structure

Indirect band gap
1.7935
eV
Direct band gap
1.8353
eV
DOS at Fermi level
0.0000
Total magnetisation
2.7755
μB

Additional Information

Prototype ID

ABCD3E4F14_3_spg1

Decomposition

SrGeO3 SrCdGeO4 KO4 K4Ge9O20 Ni2GeO4 K4Sr(GeO3)3

Computed at

2024-07-24 10:23:33.230123

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: agm010371748).

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 agm010371748
data_agm010371748
_cell_length_a     5.48685
_cell_length_b     8.33233
_cell_length_c     8.42357
_cell_angle_alpha  90.82176
_cell_angle_beta   90.40996
_cell_angle_gamma  90.41886
_cell_volume       385.05085
_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 0.48918 0.16430 0.32938 1.00000
  Sr1 Sr 0.49597 0.66391 0.15856 1.00000
  Sr2 Sr 0.50326 0.83984 0.65547 1.00000
  Sr3 Sr 0.52007 0.31532 0.85062 1.00000
  Cd1 Cd 0.99092 0.49729 0.49093 1.00000
  Ni1 Ni 0.99773 0.99261 0.00794 1.00000
  Ge1 Ge 0.04184 0.36186 0.12010 1.00000
  Ge2 Ge 0.95113 0.86177 0.35903 1.00000
  Ge3 Ge 0.03584 0.65006 0.85824 1.00000
  Ge4 Ge 0.97449 0.12755 0.66103 1.00000
  O1 O 0.72746 0.37155 0.11747 1.00000
  O2 O 0.26444 0.84496 0.35756 1.00000
  O3 O 0.71995 0.64974 0.86444 1.00000
  O4 O 0.28871 0.11720 0.66970 1.00000
  O5 O 0.20801 0.43131 0.28725 1.00000
  O6 O 0.80770 0.92388 0.17527 1.00000
  O7 O 0.18553 0.63544 0.67537 1.00000
  O8 O 0.80811 0.04691 0.82921 1.00000
  O9 O 0.83362 0.31538 0.64113 1.00000
  O10 O 0.19437 0.81998 0.95192 1.00000
  O11 O 0.76096 0.69599 0.40819 1.00000
  O12 O 0.18083 0.17480 0.06001 1.00000
  O13 O 0.83787 0.00836 0.50163 1.00000
  O14 O 0.18202 0.48998 0.96955 1.00000
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