KSr2CeMn2(GeO3)6
Alexandria ALEXAlex-ID: agm010342291 · Space group: C2/c (#15)
Basic Information
Formula
KSr2CeMn2(GeO3)6
Alex-ID
agm010342291
Elements
6
Sites
60
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
851.53
ų
Cell a
15.5966
Å
Cell b
15.5966
Å
Cell c
5.6474
Å
α angle
85.11
°
β angle
94.89
°
γ angle
39.81
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KSr2CeMn2(GeO3)6
K
2.00 · 3.3%
Sr
4.00 · 6.7%
Ce
2.00 · 3.3%
Mn
4.00 · 6.7%
Ge
12.00 · 20.0%
O
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0865
eV/atom
Formation energy
-2.4304
eV/atom
Corrected total energy
-437.2357
eV
Raw total energy
-405.2299
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0577
eV
DOS at Fermi level
6.5142
Total magnetisation
17.7104
μB
Additional Information
Prototype ID
ABC2D2E6F18_1_spg15
Decomposition
K4Ge9O20 SrMn(GeO3)2 K2CeGe2O7 CeO2 Ge
Computed at
2025-02-09 11:05:35.419559
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: agm010342291).
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 agm010342291
data_agm010342291
_cell_length_a 15.59659
_cell_length_b 15.59659
_cell_length_c 5.64745
_cell_angle_alpha 85.10985
_cell_angle_beta 94.89015
_cell_angle_gamma 39.81045
_cell_volume 851.53465
_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 0.22437 0.22437 0.75000 1.00000
K2 K 0.77563 0.77563 0.25000 1.00000
Sr1 Sr 0.89973 0.89973 0.75000 1.00000
Sr2 Sr 0.56066 0.56066 0.75000 1.00000
Sr3 Sr 0.43934 0.43934 0.25000 1.00000
Sr4 Sr 0.10027 0.10027 0.25000 1.00000
Ce1 Ce 0.70011 0.70011 0.75000 1.00000
Ce2 Ce 0.29989 0.29989 0.25000 1.00000
Mn1 Mn 0.37024 0.37024 0.75000 1.00000
Mn2 Mn 0.02978 0.02978 0.75000 1.00000
Mn3 Mn 0.97022 0.97022 0.25000 1.00000
Mn4 Mn 0.62976 0.62976 0.25000 1.00000
Ge1 Ge 0.68730 0.25073 0.77840 1.00000
Ge2 Ge 0.25073 0.68730 0.72160 1.00000
Ge3 Ge 0.34542 0.91491 0.78391 1.00000
Ge4 Ge 0.08509 0.65458 0.28391 1.00000
Ge5 Ge 0.91491 0.34542 0.71609 1.00000
Ge6 Ge 0.02509 0.59094 0.77614 1.00000
Ge7 Ge 0.65458 0.08509 0.21609 1.00000
Ge8 Ge 0.74927 0.31270 0.27840 1.00000
Ge9 Ge 0.59094 0.02509 0.72386 1.00000
Ge10 Ge 0.31270 0.74927 0.22160 1.00000
Ge11 Ge 0.40906 0.97491 0.27614 1.00000
Ge12 Ge 0.97491 0.40906 0.22386 1.00000
O1 O 0.34473 0.63977 0.48230 1.00000
O2 O 0.55663 0.28018 0.67234 1.00000
O3 O 0.85979 0.08270 0.86035 1.00000
O4 O 0.00788 0.29944 0.47803 1.00000
O5 O 0.08270 0.85979 0.63965 1.00000
O6 O 0.21869 0.93961 0.68032 1.00000
O7 O 0.70056 0.99212 0.97803 1.00000
O8 O 0.28018 0.55663 0.82766 1.00000
O9 O 0.52089 0.74545 0.87488 1.00000
O10 O 0.06039 0.78131 0.18032 1.00000
O11 O 0.63977 0.34473 0.01770 1.00000
O12 O 0.67799 0.98656 0.48064 1.00000
O13 O 0.25455 0.47911 0.37488 1.00000
O14 O 0.74545 0.52089 0.62512 1.00000
O15 O 0.90021 0.60916 0.70761 1.00000
O16 O 0.36023 0.65527 0.98230 1.00000
O17 O 0.93961 0.21869 0.81968 1.00000
O18 O 0.47911 0.25455 0.12512 1.00000
O19 O 0.19705 0.42363 0.84255 1.00000
O20 O 0.71982 0.44337 0.17234 1.00000
O21 O 0.29944 0.00788 0.02197 1.00000
O22 O 0.78131 0.06039 0.31968 1.00000
O23 O 0.91730 0.14021 0.36035 1.00000
O24 O 0.42363 0.19705 0.65745 1.00000
O25 O 0.99212 0.70056 0.52197 1.00000
O26 O 0.01344 0.32201 0.98064 1.00000
O27 O 0.60916 0.90021 0.79239 1.00000
O28 O 0.14021 0.91730 0.13965 1.00000
O29 O 0.39084 0.09979 0.20761 1.00000
O30 O 0.98656 0.67799 0.01936 1.00000
O31 O 0.44337 0.71982 0.32766 1.00000
O32 O 0.57637 0.80295 0.34255 1.00000
O33 O 0.65527 0.36023 0.51770 1.00000
O34 O 0.80295 0.57637 0.15745 1.00000
O35 O 0.09979 0.39084 0.29239 1.00000
O36 O 0.32201 0.01344 0.51936 1.00000
