KPr9Ge6(SO12)2
Alexandria ALEXAlex-ID: agm010929052 · Space group: Pc (#7)
Basic Information
Formula
KPr9Ge6(SO12)2
Alex-ID
agm010929052
Elements
5
Sites
84
Space group
Pc (#7)
Crystal system
monoclinic
Volume
1,289.92
ų
Cell a
7.0175
Å
Cell b
10.2978
Å
Cell c
20.6100
Å
α angle
60.01
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KPr9Ge6(SO12)2
K
2.00 · 2.4%
Pr
18.00 · 21.4%
Ge
12.00 · 14.3%
S
4.00 · 4.8%
O
48.00 · 57.1%
Energy & Stability
Energy above hull
0.0110
eV/atom
Formation energy
-3.0010
eV/atom
Corrected total energy
-650.3113
eV
Raw total energy
-613.9475
eV
Electronic Structure
Indirect band gap
2.8107
eV
Direct band gap
2.8108
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C6D9E24_0_spg7
Decomposition
Pr2GeO5 Pr2Ge2O7 K2GeS3 Pr2SO2
Computed at
2024-10-31 16:10:16.881237
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: agm010929052).
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 agm010929052
data_agm010929052
_cell_length_a 7.01745
_cell_length_b 10.29783
_cell_length_c 20.60996
_cell_angle_alpha 60.00678
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1289.91913
_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 0.74953 0.33223 0.66635 1.00000
K2 K 0.25047 0.33223 0.16635 1.00000
Pr1 Pr 0.50445 0.98885 0.88006 1.00000
Pr2 Pr 0.75198 0.67114 0.83292 1.00000
Pr3 Pr 0.24839 0.66406 0.83355 1.00000
Pr4 Pr 0.50220 0.75947 0.62609 1.00000
Pr5 Pr 0.49555 0.98885 0.38006 1.00000
Pr6 Pr 0.00133 0.74760 0.51071 1.00000
Pr7 Pr 0.49776 0.25133 0.99421 1.00000
Pr8 Pr 0.00211 0.23036 0.87427 1.00000
Pr9 Pr 0.25958 0.33540 0.66679 1.00000
Pr10 Pr 0.75161 0.66406 0.33355 1.00000
Pr11 Pr 0.24802 0.67114 0.33292 1.00000
Pr12 Pr 0.49780 0.75947 0.12609 1.00000
Pr13 Pr 0.99867 0.74760 0.01071 1.00000
Pr14 Pr 0.50224 0.25133 0.49421 1.00000
Pr15 Pr 0.00025 0.02166 0.61541 1.00000
Pr16 Pr 0.99789 0.23036 0.37427 1.00000
Pr17 Pr 0.74042 0.33540 0.16679 1.00000
Pr18 Pr 0.99975 0.02166 0.11541 1.00000
Ge1 Ge 0.49213 0.97158 0.70236 1.00000
Ge2 Ge 0.50424 0.62403 0.98529 1.00000
Ge3 Ge 0.00322 0.58431 0.69431 1.00000
Ge4 Ge 0.49647 0.40489 0.81214 1.00000
Ge5 Ge 0.50787 0.97158 0.20236 1.00000
Ge6 Ge 0.49576 0.62403 0.48529 1.00000
Ge7 Ge 0.00348 0.38802 0.51337 1.00000
Ge8 Ge 0.00543 0.02803 0.79228 1.00000
Ge9 Ge 0.99678 0.58431 0.19431 1.00000
Ge10 Ge 0.50353 0.40489 0.31214 1.00000
Ge11 Ge 0.99652 0.38802 0.01337 1.00000
Ge12 Ge 0.99457 0.02803 0.29228 1.00000
S1 S 0.74262 0.00223 0.49814 1.00000
S2 S 0.74901 0.99552 0.00262 1.00000
S3 S 0.25738 0.00223 0.99814 1.00000
S4 S 0.25099 0.99552 0.50262 1.00000
O1 O 0.70164 0.74979 0.94382 1.00000
O2 O 0.29910 0.74242 0.94918 1.00000
O3 O 0.00296 0.83512 0.82429 1.00000
O4 O 0.49683 0.86752 0.80342 1.00000
O5 O 0.29674 0.88657 0.68143 1.00000
O6 O 0.69876 0.90035 0.67921 1.00000
O7 O 0.50329 0.52639 0.93302 1.00000
O8 O 0.99779 0.64897 0.75843 1.00000
O9 O 0.99721 0.51708 0.91698 1.00000
O10 O 0.50531 0.60699 0.76350 1.00000
O11 O 0.20215 0.64220 0.63248 1.00000
O12 O 0.81349 0.65896 0.62894 1.00000
O13 O 0.69762 0.35123 0.87346 1.00000
O14 O 0.29632 0.36674 0.87327 1.00000
O15 O 0.70090 0.74242 0.44918 1.00000
O16 O 0.29836 0.74979 0.44382 1.00000
O17 O 0.99704 0.83512 0.32429 1.00000
O18 O 0.50317 0.86752 0.30342 1.00000
O19 O 0.02062 0.38640 0.74247 1.00000
O20 O 0.48337 0.51949 0.58169 1.00000
O21 O 0.48246 0.31817 0.75912 1.00000
O22 O 0.30124 0.90035 0.17921 1.00000
O23 O 0.70326 0.88657 0.18143 1.00000
O24 O 0.02509 0.48420 0.56411 1.00000
O25 O 0.49671 0.52639 0.43302 1.00000
O26 O 0.81241 0.08461 0.82803 1.00000
O27 O 0.20096 0.09135 0.82395 1.00000
O28 O 0.00221 0.64897 0.25843 1.00000
O29 O 0.00279 0.51708 0.41698 1.00000
O30 O 0.49469 0.60699 0.26350 1.00000
O31 O 0.02530 0.12933 0.69347 1.00000
O32 O 0.47917 0.16459 0.65798 1.00000
O33 O 0.19768 0.26009 0.54437 1.00000
O34 O 0.80968 0.26072 0.54250 1.00000
O35 O 0.18651 0.65896 0.12894 1.00000
O36 O 0.79785 0.64220 0.13248 1.00000
O37 O 0.30238 0.35123 0.37346 1.00000
O38 O 0.70368 0.36674 0.37327 1.00000
O39 O 0.97938 0.38640 0.24247 1.00000
O40 O 0.51663 0.51949 0.08169 1.00000
O41 O 0.51754 0.31817 0.25912 1.00000
O42 O 0.97491 0.48420 0.06411 1.00000
O43 O 0.79904 0.09135 0.32395 1.00000
O44 O 0.18759 0.08461 0.32803 1.00000
O45 O 0.97470 0.12933 0.19347 1.00000
O46 O 0.52083 0.16459 0.15798 1.00000
O47 O 0.80232 0.26009 0.04437 1.00000
O48 O 0.19032 0.26072 0.04250 1.00000
