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Cs2Sc(GeO3)2

Alexandria ALEX

Alex-ID: agm004569741 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs2Sc(GeO3)2
Alex-ID
agm004569741
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
189.37
ų
Cell a
6.0356
Å
Cell b
6.0352
Å
Cell c
6.9401
Å
α angle
115.76
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sc(GeO3)2
Cs
2.00 · 18.2%
Sc
1.00 · 9.1%
Ge
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1849
eV/atom
Formation energy
-2.3223
eV/atom
Corrected total energy
-72.5733
eV
Raw total energy
-68.3595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5165
eV
DOS at Fermi level
1.4361
Total magnetisation
0.9013
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Sc2GeO5 Cs4Ge3O8 Sc2O3 Ge

Computed at

2022-06-25 20:17:14.787410

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: agm004569741).

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 agm004569741
data_agm004569741
_cell_length_a     6.03562
_cell_length_b     6.03520
_cell_length_c     6.94005
_cell_angle_alpha  115.75679
_cell_angle_beta   89.99986
_cell_angle_gamma  120.00272
_cell_volume       189.36785
_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 0.71874 0.43749 0.15626 1.00000
  Cs2 Cs 0.28126 0.56251 0.84374 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.92150 0.84301 0.76449 1.00000
  Ge2 Ge 0.07850 0.15699 0.23551 1.00000
  O1 O 0.73720 0.47440 0.70400 1.00000
  O2 O 0.26265 0.03287 0.29576 1.00000
  O3 O 0.22978 0.96713 0.70424 1.00000
  O4 O 0.73735 0.96713 0.70424 1.00000
  O5 O 0.77022 0.03287 0.29576 1.00000
  O6 O 0.26280 0.52560 0.29600 1.00000
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