K2GeB4O9
Alexandria ALEXAlex-ID: agm020090488 · Space group: P2_1 (#4)
Basic Information
Formula
K2GeB4O9
Alex-ID
agm020090488
Elements
4
Sites
64
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
882.95
ų
Cell a
9.7793
Å
Cell b
6.6733
Å
Cell c
13.5296
Å
α angle
89.79
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2GeB4O9
K
8.00 · 12.5%
Ge
4.00 · 6.3%
B
16.00 · 25.0%
O
36.00 · 56.3%
Energy & Stability
Energy above hull
0.0070
eV/atom
Formation energy
-2.6549
eV/atom
Corrected total energy
-482.5347
eV
Raw total energy
-457.2522
eV
Electronic Structure
Indirect band gap
3.9913
eV
Direct band gap
3.9980
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.2000
μB
Additional Information
Prototype ID
AB2C4D9_7_spg4
Decomposition
K2B4O7 K4Ge9O20 K5B19O31
Computed at
2024-10-12 03:39:11.815663
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: agm020090488).
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 agm020090488
data_agm020090488
_cell_length_a 9.77933
_cell_length_b 6.67333
_cell_length_c 13.52964
_cell_angle_alpha 89.78555
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 882.94767
_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 0.34903 0.20260 0.89499 1.00000
K2 K 0.84903 0.79740 0.10501 1.00000
K3 K 0.66574 0.71637 0.84798 1.00000
K4 K 0.16574 0.28363 0.15202 1.00000
K5 K 0.15739 0.18863 0.63257 1.00000
K6 K 0.65739 0.81137 0.36743 1.00000
K7 K 0.45410 0.33543 0.38351 1.00000
K8 K 0.95410 0.66457 0.61649 1.00000
Ge1 Ge 0.14887 0.73488 0.86743 1.00000
Ge2 Ge 0.64887 0.26512 0.13257 1.00000
Ge3 Ge 0.65922 0.23602 0.61282 1.00000
Ge4 Ge 0.15922 0.76398 0.38718 1.00000
B1 B 0.98191 0.39091 0.83216 1.00000
B2 B 0.48191 0.60909 0.16784 1.00000
B3 B 0.32023 0.64632 0.54652 1.00000
B4 B 0.82023 0.35368 0.45348 1.00000
B5 B 0.97826 0.06450 0.90743 1.00000
B6 B 0.47826 0.93550 0.09257 1.00000
B7 B 0.32470 0.80171 0.70474 1.00000
B8 B 0.82470 0.19829 0.29526 1.00000
B9 B 0.45852 0.49273 0.67482 1.00000
B10 B 0.95852 0.50727 0.32518 1.00000
B11 B 0.84173 0.33216 0.98197 1.00000
B12 B 0.34173 0.66784 0.01803 1.00000
B13 B 0.96519 0.05549 0.42711 1.00000
B14 B 0.46519 0.94451 0.57289 1.00000
B15 B 0.84923 0.12577 0.75158 1.00000
B16 B 0.34923 0.87423 0.24842 1.00000
O1 O 0.75775 0.05535 0.67974 1.00000
O2 O 0.25775 0.94465 0.32026 1.00000
O3 O 0.25055 0.58636 0.95016 1.00000
O4 O 0.75055 0.41364 0.04984 1.00000
O5 O 0.73842 0.41989 0.53920 1.00000
O6 O 0.23842 0.58011 0.46080 1.00000
O7 O 0.56135 0.07849 0.53345 1.00000
O8 O 0.06135 0.92151 0.46655 1.00000
O9 O 0.05406 0.89235 0.94651 1.00000
O10 O 0.55406 0.10765 0.05349 1.00000
O11 O 0.56692 0.36996 0.70530 1.00000
O12 O 0.06692 0.63004 0.29470 1.00000
O13 O 0.24666 0.88658 0.78661 1.00000
O14 O 0.74666 0.11342 0.21339 1.00000
O15 O 0.06146 0.55939 0.79426 1.00000
O16 O 0.56146 0.44061 0.20574 1.00000
O17 O 0.06439 0.22669 0.87084 1.00000
O18 O 0.56439 0.77331 0.12916 1.00000
O19 O 0.23831 0.73040 0.62478 1.00000
O20 O 0.73831 0.26960 0.37522 1.00000
O21 O 0.39746 0.46428 0.58400 1.00000
O22 O 0.89746 0.53572 0.41600 1.00000
O23 O 0.41448 0.97043 0.66635 1.00000
O24 O 0.91448 0.02957 0.33365 1.00000
O25 O 0.42695 0.79356 0.51053 1.00000
O26 O 0.92695 0.20644 0.48947 1.00000
O27 O 0.90121 0.31606 0.74314 1.00000
O28 O 0.40121 0.68394 0.25686 1.00000
O29 O 0.88229 0.99390 0.82537 1.00000
O30 O 0.38229 0.00610 0.17463 1.00000
O31 O 0.42069 0.63819 0.74041 1.00000
O32 O 0.92069 0.36181 0.25959 1.00000
O33 O 0.88008 0.46086 0.90751 1.00000
O34 O 0.38008 0.53914 0.09249 1.00000
O35 O 0.88989 0.13952 0.99097 1.00000
O36 O 0.38989 0.86048 0.00903 1.00000
