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KCaYGe2O7

Alexandria ALEX

Alex-ID: agm010901212 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KCaYGe2O7
Alex-ID
agm010901212
Elements
5
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
363.57
ų
Cell a
5.8512
Å
Cell b
7.0315
Å
Cell c
9.2526
Å
α angle
73.35
°
β angle
86.62
°
γ angle
86.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCaYGe2O7
K
2.00 · 8.3%
Ca
2.00 · 8.3%
Y
2.00 · 8.3%
Ge
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-2.7998
eV/atom
Corrected total energy
-174.2146
eV
Raw total energy
-164.3825
eV

Electronic Structure

Indirect band gap
3.6752
eV
Direct band gap
3.6752
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E7_70_spg11

Decomposition

K4Y2Ge4O13 KY(GeO3)2 Ca3Y2(GeO4)3 Ca2GeO4

Computed at

2024-08-25 00:01:00.091878

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: agm010901212).

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 agm010901212
data_agm010901212
_cell_length_a     5.85120
_cell_length_b     7.03152
_cell_length_c     9.25259
_cell_angle_alpha  73.34926
_cell_angle_beta   86.61724
_cell_angle_gamma  86.12926
_cell_volume       363.57008
_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 0.27628 0.73268 0.97425 1.00000
  K2 K 0.72372 0.26732 0.02575 1.00000
  Ca1 Ca 0.79480 0.17103 0.49870 1.00000
  Ca2 Ca 0.20520 0.82897 0.50130 1.00000
  Y1 Y 0.22833 0.22578 0.72819 1.00000
  Y2 Y 0.77167 0.77422 0.27181 1.00000
  Ge1 Ge 0.22629 0.11948 0.17009 1.00000
  Ge2 Ge 0.77371 0.88052 0.82991 1.00000
  Ge3 Ge 0.31500 0.42702 0.33806 1.00000
  Ge4 Ge 0.68500 0.57298 0.66194 1.00000
  O1 O 0.29003 0.37226 0.15970 1.00000
  O2 O 0.70997 0.62774 0.84030 1.00000
  O3 O 0.96550 0.05652 0.27646 1.00000
  O4 O 0.55430 0.03694 0.72707 1.00000
  O5 O 0.03450 0.94348 0.72354 1.00000
  O6 O 0.44570 0.96306 0.27293 1.00000
  O7 O 0.21689 0.13734 0.97793 1.00000
  O8 O 0.78311 0.86266 0.02207 1.00000
  O9 O 0.22809 0.21445 0.48097 1.00000
  O10 O 0.77191 0.78555 0.51903 1.00000
  O11 O 0.61030 0.46854 0.34602 1.00000
  O12 O 0.86951 0.36288 0.67243 1.00000
  O13 O 0.38970 0.53146 0.65398 1.00000
  O14 O 0.13049 0.63712 0.32757 1.00000
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