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KSrYGe2O7

Alexandria ALEX

Alex-ID: agm010907018 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
KSrYGe2O7
Alex-ID
agm010907018
Elements
5
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
385.73
ų
Cell a
5.9645
Å
Cell b
7.2885
Å
Cell c
9.3346
Å
α angle
71.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSrYGe2O7
K
2.00 · 8.3%
Sr
2.00 · 8.3%
Y
2.00 · 8.3%
Ge
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-2.7721
eV/atom
Corrected total energy
-172.9250
eV
Raw total energy
-163.0929
eV

Electronic Structure

Indirect band gap
3.5709
eV
Direct band gap
3.5774
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E7_70_spg11

Decomposition

K4Y2Ge4O13 Sr3Y2(GeO4)3 SrGeO3

Computed at

2024-04-10 09:14:05.801045

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: agm010907018).

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 agm010907018
data_agm010907018
_cell_length_a     5.96448
_cell_length_b     7.28853
_cell_length_c     9.33463
_cell_angle_alpha  71.90479
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       385.72750
_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 0.25000 0.72849 0.97837 1.00000
  K2 K 0.75000 0.27151 0.02164 1.00000
  Sr1 Sr 0.75000 0.16635 0.47218 1.00000
  Sr2 Sr 0.25000 0.83365 0.52782 1.00000
  Y1 Y 0.25000 0.21923 0.73136 1.00000
  Y2 Y 0.75000 0.78077 0.26864 1.00000
  Ge1 Ge 0.25000 0.11114 0.16780 1.00000
  Ge2 Ge 0.75000 0.88886 0.83220 1.00000
  Ge3 Ge 0.25000 0.42093 0.32688 1.00000
  Ge4 Ge 0.75000 0.57907 0.67312 1.00000
  O1 O 0.25000 0.36527 0.14892 1.00000
  O2 O 0.75000 0.63473 0.85108 1.00000
  O3 O 0.01157 0.01157 0.27860 1.00000
  O4 O 0.51157 0.98843 0.72140 1.00000
  O5 O 0.98843 0.98843 0.72140 1.00000
  O6 O 0.48843 0.01157 0.27860 1.00000
  O7 O 0.25000 0.10620 0.98243 1.00000
  O8 O 0.75000 0.89380 0.01757 1.00000
  O9 O 0.25000 0.20723 0.48175 1.00000
  O10 O 0.75000 0.79277 0.51825 1.00000
  O11 O 0.49973 0.54760 0.32009 1.00000
  O12 O 0.99973 0.45240 0.67991 1.00000
  O13 O 0.50027 0.45240 0.67991 1.00000
  O14 O 0.00027 0.54760 0.32009 1.00000
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