K3YGe2O7
Alexandria ALEXAlex-ID: agm020027142 · Space group: Pnma (#62)
Basic Information
Formula
K3YGe2O7
Alex-ID
agm020027142
Elements
4
Sites
52
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
893.28
ų
Cell a
5.9710
Å
Cell b
10.3162
Å
Cell c
14.5017
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3YGe2O7
K
12.00 · 23.1%
Y
4.00 · 7.7%
Ge
8.00 · 15.4%
O
28.00 · 53.8%
Energy & Stability
Energy above hull
0.0038
eV/atom
Formation energy
-2.5344
eV/atom
Corrected total energy
-346.6344
eV
Raw total energy
-326.9703
eV
Electronic Structure
Indirect band gap
3.3216
eV
Direct band gap
3.3216
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D7_9_spg62
Decomposition
K3YGe2O7
Computed at
2024-09-21 15:36:54.147785
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: agm020027142).
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 agm020027142
data_agm020027142
_cell_length_a 5.97102
_cell_length_b 10.31617
_cell_length_c 14.50170
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 893.27720
_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 0.50272 0.84717 0.90568 1.00000
K2 K 0.49728 0.15283 0.40568 1.00000
K3 K 0.00272 0.65283 0.09432 1.00000
K4 K 0.48595 0.47421 0.25000 1.00000
K5 K 0.99728 0.34717 0.59432 1.00000
K6 K 0.98595 0.02579 0.75000 1.00000
K7 K 0.50272 0.84717 0.59432 1.00000
K8 K 0.00272 0.65283 0.40568 1.00000
K9 K 0.99728 0.34717 0.90568 1.00000
K10 K 0.01405 0.97421 0.25000 1.00000
K11 K 0.49728 0.15283 0.09432 1.00000
K12 K 0.51405 0.52579 0.75000 1.00000
Y1 Y 0.00000 0.00000 0.50000 1.00000
Y2 Y 0.50000 0.50000 0.00000 1.00000
Y3 Y 0.50000 0.50000 0.50000 1.00000
Y4 Y 0.00000 0.00000 0.00000 1.00000
Ge1 Ge 0.00461 0.67642 0.63114 1.00000
Ge2 Ge 0.50461 0.82358 0.13114 1.00000
Ge3 Ge 0.00461 0.67642 0.86886 1.00000
Ge4 Ge 0.99539 0.32358 0.36886 1.00000
Ge5 Ge 0.99539 0.32358 0.13114 1.00000
Ge6 Ge 0.49539 0.17642 0.63114 1.00000
Ge7 Ge 0.50461 0.82358 0.36886 1.00000
Ge8 Ge 0.49539 0.17642 0.86886 1.00000
O1 O 0.99254 0.84522 0.61610 1.00000
O2 O 0.78191 0.59918 0.92688 1.00000
O3 O 0.21809 0.40082 0.07312 1.00000
O4 O 0.73674 0.38777 0.09419 1.00000
O5 O 0.78191 0.59918 0.57312 1.00000
O6 O 0.99254 0.84522 0.88390 1.00000
O7 O 0.76326 0.88777 0.09419 1.00000
O8 O 0.71809 0.09918 0.92688 1.00000
O9 O 0.49254 0.65478 0.11610 1.00000
O10 O 0.00746 0.15478 0.11610 1.00000
O11 O 0.50746 0.34522 0.88390 1.00000
O12 O 0.50746 0.34522 0.61610 1.00000
O13 O 0.71809 0.09918 0.57312 1.00000
O14 O 0.26326 0.61223 0.90581 1.00000
O15 O 0.26326 0.61223 0.59419 1.00000
O16 O 0.76326 0.88777 0.40581 1.00000
O17 O 0.03945 0.37484 0.25000 1.00000
O18 O 0.00746 0.15478 0.38390 1.00000
O19 O 0.96055 0.62516 0.75000 1.00000
O20 O 0.49254 0.65478 0.38390 1.00000
O21 O 0.73674 0.38777 0.40581 1.00000
O22 O 0.21809 0.40082 0.42688 1.00000
O23 O 0.23674 0.11223 0.59419 1.00000
O24 O 0.23674 0.11223 0.90581 1.00000
O25 O 0.28191 0.90082 0.42688 1.00000
O26 O 0.46055 0.87484 0.25000 1.00000
O27 O 0.53945 0.12516 0.75000 1.00000
O28 O 0.28191 0.90082 0.07312 1.00000
