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Cs3Sm3GeO8

Alexandria ALEX

Alex-ID: agm004680720 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs3Sm3GeO8
Alex-ID
agm004680720
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
295.67
ų
Cell a
6.9926
Å
Cell b
6.9928
Å
Cell c
8.0664
Å
α angle
115.70
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Sm3GeO8
Cs
3.00 · 20.0%
Sm
3.00 · 20.0%
Ge
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2328
eV/atom
Formation energy
-2.6852
eV/atom
Corrected total energy
-101.3015
eV
Raw total energy
-95.6831
eV

Electronic Structure

Indirect band gap
1.4011
eV
Direct band gap
1.4806
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Cs6Ge2O7 Sm2O3

Computed at

2023-02-12 11:57:10.412146

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: agm004680720).

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 agm004680720
data_agm004680720
_cell_length_a     6.99264
_cell_length_b     6.99279
_cell_length_c     8.06637
_cell_angle_alpha  115.70055
_cell_angle_beta   89.99996
_cell_angle_gamma  120.00077
_cell_volume       295.67023
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  O1 O 0.27896 0.55792 0.33698 1.00000
  O2 O 0.72104 0.44208 0.66302 1.00000
  O3 O 0.80498 0.60996 0.34774 1.00000
  O4 O 0.19502 0.39004 0.65226 1.00000
  O5 O 0.80495 0.04265 0.34771 1.00000
  O6 O 0.19505 0.95735 0.65229 1.00000
  O7 O 0.23767 0.04264 0.34772 1.00000
  O8 O 0.76233 0.95736 0.65228 1.00000
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