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KSrPrFe(GeO3)4

Alexandria ALEX

Alex-ID: agm010443384 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
KSrPrFe(GeO3)4
Alex-ID
agm010443384
Elements
6
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
290.90
ų
Cell a
7.2848
Å
Cell b
7.2848
Å
Cell c
5.6594
Å
α angle
79.93
°
β angle
79.93
°
γ angle
85.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSrPrFe(GeO3)4
K
1.00 · 5.0%
Sr
1.00 · 5.0%
Pr
1.00 · 5.0%
Fe
1.00 · 5.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-2.4779
eV/atom
Corrected total energy
-143.5639
eV
Raw total energy
-132.4034
eV

Electronic Structure

Indirect band gap
2.0945
eV
Direct band gap
2.1655
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCDE4F12_1_spg5

Decomposition

SrPr4Ge3O13 Fe2GeO4 K2Fe(GeO3)2 SrGeO3 K4Ge9O20

Computed at

2024-04-22 23:34:25.347873

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: agm010443384).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010443384
data_agm010443384
_cell_length_a     7.28482
_cell_length_b     7.28482
_cell_length_c     5.65942
_cell_angle_alpha  79.93303
_cell_angle_beta   79.93303
_cell_angle_gamma  85.91102
_cell_volume       290.90323
_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 0.32327 0.67673 0.00000 1.00000
  Sr1 Sr 0.68728 0.31272 0.50000 1.00000
  Pr1 Pr 0.10015 0.89985 0.50000 1.00000
  Fe1 Fe 0.89209 0.10791 0.00000 1.00000
  Ge1 Ge 0.80739 0.62163 0.97781 1.00000
  Ge2 Ge 0.37837 0.19261 0.02219 1.00000
  Ge3 Ge 0.19124 0.36880 0.53497 1.00000
  Ge4 Ge 0.63120 0.80876 0.46503 1.00000
  O1 O 0.68575 0.63017 0.71859 1.00000
  O2 O 0.36983 0.31425 0.28141 1.00000
  O3 O 0.34168 0.36934 0.75783 1.00000
  O4 O 0.63066 0.65832 0.24217 1.00000
  O5 O 0.87692 0.39006 0.06927 1.00000
  O6 O 0.60994 0.12308 0.93073 1.00000
  O7 O 0.10667 0.59324 0.45118 1.00000
  O8 O 0.40676 0.89333 0.54882 1.00000
  O9 O 0.95628 0.80878 0.91527 1.00000
  O10 O 0.19122 0.04372 0.08473 1.00000
  O11 O 0.01690 0.20358 0.62425 1.00000
  O12 O 0.79642 0.98310 0.37575 1.00000
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