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CaSn(GeO3)2

Alexandria ALEX

Alex-ID: agm003225232 · Space group: C2/c (#15)

Basic Information

Formula
CaSn(GeO3)2
Alex-ID
agm003225232
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
306.55
ų
Cell a
7.4657
Å
Cell b
7.4657
Å
Cell c
5.7959
Å
α angle
77.42
°
β angle
77.42
°
γ angle
82.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSn(GeO3)2
Ca
2.00 · 10.0%
Sn
2.00 · 10.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-2.2826
eV/atom
Corrected total energy
-135.6298
eV
Raw total energy
-127.2023
eV

Electronic Structure

Indirect band gap
1.7577
eV
Direct band gap
1.9449
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_91_spg15

Decomposition

CaGeO3 Ca2Ge7O16 SnO

Computed at

2021-12-17 01:44:16.028692

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: agm003225232).

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 agm003225232
data_agm003225232
_cell_length_a     7.46570
_cell_length_b     7.46570
_cell_length_c     5.79594
_cell_angle_alpha  77.41557
_cell_angle_beta   77.41557
_cell_angle_gamma  82.52716
_cell_volume       306.55216
_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
  Ca1 Ca 0.68186 0.31814 0.75000 1.00000
  Ca2 Ca 0.31814 0.68186 0.25000 1.00000
  Sn1 Sn 0.11464 0.88536 0.75000 1.00000
  Sn2 Sn 0.88536 0.11464 0.25000 1.00000
  Ge1 Ge 0.18276 0.38666 0.74793 1.00000
  Ge2 Ge 0.61334 0.81724 0.75207 1.00000
  Ge3 Ge 0.81724 0.61334 0.25207 1.00000
  Ge4 Ge 0.38666 0.18276 0.24793 1.00000
  O1 O 0.32956 0.33984 0.45895 1.00000
  O2 O 0.66016 0.67044 0.04105 1.00000
  O3 O 0.67044 0.66016 0.54105 1.00000
  O4 O 0.33984 0.32956 0.95895 1.00000
  O5 O 0.62541 0.16572 0.14228 1.00000
  O6 O 0.83428 0.37459 0.35772 1.00000
  O7 O 0.37459 0.83428 0.85772 1.00000
  O8 O 0.16572 0.62541 0.64228 1.00000
  O9 O 0.97364 0.29301 0.85222 1.00000
  O10 O 0.70699 0.02636 0.64778 1.00000
  O11 O 0.02636 0.70699 0.14778 1.00000
  O12 O 0.29301 0.97364 0.35222 1.00000
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