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Ca3Cd3GeO8

Alexandria ALEX

Alex-ID: agm004680652 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ca3Cd3GeO8
Alex-ID
agm004680652
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
210.65
ų
Cell a
6.7337
Å
Cell b
6.7335
Å
Cell c
6.6256
Å
α angle
120.55
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Cd3GeO8
Ca
3.00 · 20.0%
Cd
3.00 · 20.0%
Ge
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-2.3300
eV/atom
Corrected total energy
-88.0092
eV
Raw total energy
-82.3908
eV

Electronic Structure

Indirect band gap
1.7549
eV
Direct band gap
2.0193
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_42_spg12

Decomposition

CaCd4O5 CaCd2O3 Ca2GeO4

Computed at

2023-02-12 11:22:27.742587

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: agm004680652).

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 agm004680652
data_agm004680652
_cell_length_a     6.73375
_cell_length_b     6.73353
_cell_length_c     6.62562
_cell_angle_alpha  120.54609
_cell_angle_beta   89.99969
_cell_angle_gamma  120.00160
_cell_volume       210.65281
_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 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  O1 O 0.25297 0.50594 0.25898 1.00000
  O2 O 0.74703 0.49406 0.74102 1.00000
  O3 O 0.79039 0.58078 0.29025 1.00000
  O4 O 0.20961 0.41922 0.70975 1.00000
  O5 O 0.79041 0.99984 0.29027 1.00000
  O6 O 0.20959 0.00016 0.70973 1.00000
  O7 O 0.20944 0.99984 0.29027 1.00000
  O8 O 0.79056 0.00016 0.70973 1.00000
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