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CsK2La(Ge2O5)3

Alexandria ALEX

Alex-ID: agm010372196 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CsK2La(Ge2O5)3
Alex-ID
agm010372196
Elements
5
Sites
50
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
893.34
ų
Cell a
11.0537
Å
Cell b
11.0537
Å
Cell c
11.0537
Å
α angle
130.00
°
β angle
115.35
°
γ angle
85.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2La(Ge2O5)3
Cs
2.00 · 4.0%
K
4.00 · 8.0%
La
2.00 · 4.0%
Ge
12.00 · 24.0%
O
30.00 · 60.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-2.3669
eV/atom
Corrected total energy
-338.4746
eV
Raw total energy
-317.4059
eV

Electronic Structure

Indirect band gap
3.3878
eV
Direct band gap
3.4263
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.1145
μB

Additional Information

Prototype ID

ABC2D6E15_2_spg74

Decomposition

Cs3La(GeO3)3 K3LaGe2O7 K4Ge9O20 La2Ge2O7

Computed at

2024-12-13 00:22:51

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: agm010372196).

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 agm010372196
data_agm010372196
_cell_length_a     11.05370
_cell_length_b     11.05370
_cell_length_c     11.05370
_cell_angle_alpha  129.99945
_cell_angle_beta   115.35364
_cell_angle_gamma  85.92948
_cell_volume       893.34154
_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
  Cs1 Cs 0.07300 0.25000 0.82300 1.00000
  Cs2 Cs 0.92700 0.75000 0.17700 1.00000
  K1 K 0.24844 0.74844 0.00000 1.00000
  K2 K 0.75156 0.25156 0.00000 1.00000
  K3 K 0.24844 0.24844 0.50000 1.00000
  K4 K 0.75156 0.75156 0.50000 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.33875 0.02156 0.65351 1.00000
  Ge2 Ge 0.62199 0.34834 0.27365 1.00000
  Ge3 Ge 0.13194 0.81476 0.65351 1.00000
  Ge4 Ge 0.57469 0.84834 0.72635 1.00000
  Ge5 Ge 0.42531 0.15166 0.27365 1.00000
  Ge6 Ge 0.66125 0.31476 0.68282 1.00000
  Ge7 Ge 0.66125 0.97844 0.34649 1.00000
  Ge8 Ge 0.37801 0.65166 0.72635 1.00000
  Ge9 Ge 0.86806 0.52156 0.68282 1.00000
  Ge10 Ge 0.86806 0.18524 0.34649 1.00000
  Ge11 Ge 0.33875 0.68524 0.31718 1.00000
  Ge12 Ge 0.13194 0.47844 0.31718 1.00000
  O1 O 0.97609 0.71989 0.87687 1.00000
  O2 O 0.49250 0.01172 0.79038 1.00000
  O3 O 0.02391 0.28011 0.12313 1.00000
  O4 O 0.39070 0.57024 0.82046 1.00000
  O5 O 0.49250 0.70212 0.48078 1.00000
  O6 O 0.65698 0.40078 0.87687 1.00000
  O7 O 0.18359 0.94163 0.62521 1.00000
  O8 O 0.65698 0.78011 0.25619 1.00000
  O9 O 0.24979 0.07024 0.17954 1.00000
  O10 O 0.27866 0.48828 0.48078 1.00000
  O11 O 0.81641 0.05837 0.37479 1.00000
  O12 O 0.60930 0.42976 0.17954 1.00000
  O13 O 0.97609 0.09922 0.25619 1.00000
  O14 O 0.50750 0.29788 0.51922 1.00000
  O15 O 0.34302 0.59922 0.12313 1.00000
  O16 O 0.68780 0.11268 0.57512 1.00000
  O17 O 0.50750 0.98828 0.20962 1.00000
  O18 O 0.03756 0.61268 0.42488 1.00000
  O19 O 0.34302 0.21989 0.74381 1.00000
  O20 O 0.81641 0.44163 0.75804 1.00000
  O21 O 0.45627 0.25000 0.20627 1.00000
  O22 O 0.02391 0.90078 0.74381 1.00000
  O23 O 0.18359 0.55837 0.24196 1.00000
  O24 O 0.54373 0.75000 0.79373 1.00000
  O25 O 0.72134 0.20212 0.20962 1.00000
  O26 O 0.27866 0.79788 0.79038 1.00000
  O27 O 0.72134 0.51172 0.51922 1.00000
  O28 O 0.96244 0.38732 0.57512 1.00000
  O29 O 0.75021 0.92976 0.82046 1.00000
  O30 O 0.31220 0.88732 0.42488 1.00000
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