KSrAl(GeO3)3
Alexandria ALEXAlex-ID: agm011069772 · Space group: P2_1/c (#14)
Basic Information
Formula
KSrAl(GeO3)3
Alex-ID
agm011069772
Elements
5
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
809.37
ų
Cell a
6.9081
Å
Cell b
10.1544
Å
Cell c
13.3649
Å
α angle
90.00
°
β angle
120.31
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KSrAl(GeO3)3
K
4.00 · 6.7%
Sr
4.00 · 6.7%
Al
4.00 · 6.7%
Ge
12.00 · 20.0%
O
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0388
eV/atom
Formation energy
-2.5579
eV/atom
Corrected total energy
-413.5254
eV
Raw total energy
-388.2429
eV
Electronic Structure
Indirect band gap
3.1059
eV
Direct band gap
3.1212
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1456
μB
Additional Information
Prototype ID
ABCD3E9_5_spg14
Decomposition
KAlGeO4 SrAl2(GeO4)2 K4Ge9O20 SrGeO3
Computed at
2025-01-24 19:46:41
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: agm011069772).
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 agm011069772
data_agm011069772
_cell_length_a 6.90811
_cell_length_b 10.15441
_cell_length_c 13.36492
_cell_angle_alpha 90.00000
_cell_angle_beta 120.30965
_cell_angle_gamma 90.00000
_cell_volume 809.37069
_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 0.18963 0.05591 0.41575 1.00000
K2 K 0.18963 0.44409 0.91575 1.00000
K3 K 0.81037 0.94409 0.58425 1.00000
K4 K 0.81037 0.55591 0.08425 1.00000
Sr1 Sr 0.85618 0.94777 0.08953 1.00000
Sr2 Sr 0.85618 0.55223 0.58953 1.00000
Sr3 Sr 0.14382 0.05223 0.91047 1.00000
Sr4 Sr 0.14382 0.44777 0.41047 1.00000
Al1 Al 0.53372 0.99608 0.78743 1.00000
Al2 Al 0.53372 0.50392 0.28743 1.00000
Al3 Al 0.46628 0.00392 0.21257 1.00000
Al4 Al 0.46628 0.49608 0.71257 1.00000
Ge1 Ge 0.26806 0.76737 0.56819 1.00000
Ge2 Ge 0.26806 0.73263 0.06819 1.00000
Ge3 Ge 0.73194 0.23263 0.43181 1.00000
Ge4 Ge 0.73194 0.26737 0.93181 1.00000
Ge5 Ge 0.37322 0.75792 0.35380 1.00000
Ge6 Ge 0.37322 0.74208 0.85380 1.00000
Ge7 Ge 0.62678 0.24208 0.64620 1.00000
Ge8 Ge 0.62678 0.25792 0.14620 1.00000
Ge9 Ge 0.85690 0.76940 0.31363 1.00000
Ge10 Ge 0.85690 0.73060 0.81363 1.00000
Ge11 Ge 0.14310 0.23060 0.68637 1.00000
Ge12 Ge 0.14310 0.26940 0.18637 1.00000
O1 O 0.33560 0.85474 0.69388 1.00000
O2 O 0.33560 0.64526 0.19388 1.00000
O3 O 0.66440 0.14526 0.30612 1.00000
O4 O 0.66440 0.35474 0.80612 1.00000
O5 O 0.22946 0.59851 0.58299 1.00000
O6 O 0.22946 0.90149 0.08299 1.00000
O7 O 0.77054 0.40149 0.41701 1.00000
O8 O 0.77054 0.09851 0.91701 1.00000
O9 O 0.42287 0.81204 0.50099 1.00000
O10 O 0.42287 0.68796 0.00099 1.00000
O11 O 0.57713 0.18796 0.49901 1.00000
O12 O 0.57713 0.31204 0.99901 1.00000
O13 O 0.98461 0.82338 0.46217 1.00000
O14 O 0.98461 0.67662 0.96217 1.00000
O15 O 0.01539 0.17662 0.53783 1.00000
O16 O 0.01539 0.32338 0.03783 1.00000
O17 O 0.48722 0.90090 0.33367 1.00000
O18 O 0.48722 0.59910 0.83367 1.00000
O19 O 0.51278 0.09910 0.66633 1.00000
O20 O 0.51278 0.40090 0.16633 1.00000
O21 O 0.50721 0.60375 0.40468 1.00000
O22 O 0.50721 0.89625 0.90468 1.00000
O23 O 0.49279 0.39625 0.59532 1.00000
O24 O 0.49279 0.10375 0.09532 1.00000
O25 O 0.06925 0.76583 0.26902 1.00000
O26 O 0.06925 0.73417 0.76902 1.00000
O27 O 0.93075 0.23417 0.73098 1.00000
O28 O 0.93075 0.26583 0.23098 1.00000
O29 O 0.69555 0.89216 0.21543 1.00000
O30 O 0.69555 0.60784 0.71543 1.00000
O31 O 0.30445 0.10784 0.78457 1.00000
O32 O 0.30445 0.39216 0.28457 1.00000
O33 O 0.79111 0.60199 0.30347 1.00000
O34 O 0.79111 0.89801 0.80347 1.00000
O35 O 0.20889 0.39801 0.69653 1.00000
O36 O 0.20889 0.10199 0.19653 1.00000
