KNaCeGe3H4O11
Alexandria ALEXAlex-ID: agm006340593 · Space group: Pna2_1 (#33)
Basic Information
Formula
KNaCeGe3H4O11
Alex-ID
agm006340593
Elements
6
Sites
84
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
1,253.25
ų
Cell a
7.2206
Å
Cell b
12.5124
Å
Cell c
13.8714
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KNaCeGe3H4O11
K
4.00 · 4.8%
Na
4.00 · 4.8%
Ce
4.00 · 4.8%
Ge
12.00 · 14.3%
H
16.00 · 19.0%
O
44.00 · 52.4%
Energy & Stability
Energy above hull
0.0121
eV/atom
Formation energy
-2.1864
eV/atom
Corrected total energy
-542.4850
eV
Raw total energy
-511.5842
eV
Electronic Structure
Indirect band gap
2.1409
eV
Direct band gap
2.1412
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
ABCD3E4F11_0_spg33
Decomposition
Na2GeO3 CeO2 Na4Ge9O20 K4Ge9O20 H2O
Computed at
2025-01-13 09:48:28.928403
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: agm006340593).
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 agm006340593
data_agm006340593
_cell_length_a 7.22063
_cell_length_b 12.51238
_cell_length_c 13.87144
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1253.24646
_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 0.42455 0.24837 0.34894 1.00000
K2 K 0.07545 0.24837 0.84894 1.00000
K3 K 0.92455 0.74837 0.15106 1.00000
K4 K 0.57545 0.74837 0.65106 1.00000
Na1 Na 0.32553 0.50117 0.11255 1.00000
Na2 Na 0.17447 0.50117 0.61255 1.00000
Na3 Na 0.82553 0.00117 0.38745 1.00000
Na4 Na 0.67447 0.00117 0.88745 1.00000
Ce1 Ce 0.65278 0.24920 0.05499 1.00000
Ce2 Ce 0.84722 0.24920 0.55499 1.00000
Ce3 Ce 0.15278 0.74920 0.44501 1.00000
Ce4 Ce 0.34722 0.74920 0.94501 1.00000
Ge1 Ge 0.15211 0.21635 0.11198 1.00000
Ge2 Ge 0.34789 0.21635 0.61198 1.00000
Ge3 Ge 0.60633 0.27834 0.78930 1.00000
Ge4 Ge 0.89367 0.27834 0.28930 1.00000
Ge5 Ge 0.88934 0.49797 0.41641 1.00000
Ge6 Ge 0.61066 0.49797 0.91641 1.00000
Ge7 Ge 0.65211 0.71635 0.38802 1.00000
Ge8 Ge 0.84789 0.71635 0.88802 1.00000
Ge9 Ge 0.39367 0.77834 0.21070 1.00000
Ge10 Ge 0.10633 0.77834 0.71070 1.00000
Ge11 Ge 0.38934 0.99797 0.08359 1.00000
Ge12 Ge 0.11066 0.99797 0.58359 1.00000
H1 H 0.77585 0.00895 0.16733 1.00000
H2 H 0.72415 0.00895 0.66733 1.00000
H3 H 0.99026 0.01211 0.18022 1.00000
H4 H 0.50974 0.01211 0.68022 1.00000
H5 H 0.95724 0.48485 0.19498 1.00000
H6 H 0.54276 0.48485 0.69498 1.00000
H7 H 0.89193 0.48754 0.08745 1.00000
H8 H 0.60807 0.48754 0.58745 1.00000
H9 H 0.27585 0.50895 0.33267 1.00000
H10 H 0.22415 0.50895 0.83267 1.00000
H11 H 0.49026 0.51211 0.31978 1.00000
H12 H 0.00974 0.51211 0.81978 1.00000
H13 H 0.45724 0.98485 0.30502 1.00000
H14 H 0.04276 0.98485 0.80502 1.00000
H15 H 0.10807 0.98754 0.91255 1.00000
H16 H 0.39193 0.98754 0.41255 1.00000
O1 O 0.48724 0.01653 0.36869 1.00000
O2 O 0.01276 0.01653 0.86869 1.00000
O3 O 0.59480 0.07072 0.07007 1.00000
O4 O 0.90520 0.07072 0.57007 1.00000
O5 O 0.18813 0.07423 0.11467 1.00000
O6 O 0.31187 0.07423 0.61467 1.00000
O7 O 0.86545 0.20776 0.39660 1.00000
O8 O 0.63455 0.20776 0.89660 1.00000
O9 O 0.96042 0.24097 0.03914 1.00000
O10 O 0.53958 0.24097 0.53914 1.00000
O11 O 0.11164 0.24323 0.23728 1.00000
O12 O 0.38836 0.24323 0.73728 1.00000
O13 O 0.70441 0.26155 0.21248 1.00000
O14 O 0.79559 0.26155 0.71248 1.00000
O15 O 0.34865 0.28661 0.07562 1.00000
O16 O 0.15135 0.28661 0.57562 1.00000
O17 O 0.92176 0.41940 0.30962 1.00000
O18 O 0.57824 0.41940 0.80962 1.00000
O19 O 0.66629 0.42622 0.02069 1.00000
O20 O 0.83371 0.42622 0.52069 1.00000
O21 O 0.37637 0.48182 0.29103 1.00000
O22 O 0.12363 0.48182 0.79103 1.00000
O23 O 0.98724 0.51653 0.13131 1.00000
O24 O 0.51276 0.51653 0.63131 1.00000
O25 O 0.09480 0.57072 0.42993 1.00000
O26 O 0.40520 0.57072 0.92993 1.00000
O27 O 0.68813 0.57423 0.38533 1.00000
O28 O 0.81187 0.57423 0.88533 1.00000
O29 O 0.36545 0.70776 0.10340 1.00000
O30 O 0.13455 0.70776 0.60340 1.00000
O31 O 0.03958 0.74097 0.96086 1.00000
O32 O 0.46042 0.74097 0.46086 1.00000
O33 O 0.61164 0.74323 0.26272 1.00000
O34 O 0.88836 0.74323 0.76272 1.00000
O35 O 0.20441 0.76155 0.28752 1.00000
O36 O 0.29559 0.76155 0.78752 1.00000
O37 O 0.84865 0.78661 0.42438 1.00000
O38 O 0.65135 0.78661 0.92438 1.00000
O39 O 0.42176 0.91940 0.19038 1.00000
O40 O 0.07824 0.91940 0.69038 1.00000
O41 O 0.33371 0.92622 0.97931 1.00000
O42 O 0.16629 0.92622 0.47931 1.00000
O43 O 0.87637 0.98182 0.20897 1.00000
O44 O 0.62363 0.98182 0.70897 1.00000
