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CaCd3(GeO3)4

Alexandria ALEX

Alex-ID: agm044169701 · Space group: C2 (#5)

Basic Information

Formula
CaCd3(GeO3)4
Alex-ID
agm044169701
Elements
4
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
273.91
ų
Cell a
7.1485
Å
Cell b
7.1485
Å
Cell c
5.4937
Å
α angle
81.14
°
β angle
98.86
°
γ angle
93.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCd3(GeO3)4
Ca
1.00 · 5.0%
Cd
3.00 · 15.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-2.0876
eV/atom
Corrected total energy
-124.4923
eV
Raw total energy
-116.0649
eV

Electronic Structure

Indirect band gap
1.7823
eV
Direct band gap
1.9235
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_384_spg5

Decomposition

CaCdGeO4 Cd2GeO4 Ca2Ge7O16

Computed at

2024-12-03 13:58:15

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: agm044169701).

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 agm044169701
data_agm044169701
_cell_length_a     7.14850
_cell_length_b     7.14850
_cell_length_c     5.49369
_cell_angle_alpha  81.14421
_cell_angle_beta   98.85579
_cell_angle_gamma  93.31214
_cell_volume       273.91294
_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 0.29439 0.29439 0.00000 1.00000
  Cd1 Cd 0.90397 0.90397 0.00000 1.00000
  Cd2 Cd 0.09780 0.09780 0.50000 1.00000
  Cd3 Cd 0.71078 0.71078 0.50000 1.00000
  Ge1 Ge 0.38272 0.79634 0.97431 1.00000
  Ge2 Ge 0.79634 0.38272 0.02569 1.00000
  Ge3 Ge 0.61729 0.20127 0.52919 1.00000
  Ge4 Ge 0.20127 0.61729 0.47081 1.00000
  O1 O 0.21854 0.97694 0.90587 1.00000
  O2 O 0.97694 0.21854 0.09413 1.00000
  O3 O 0.78886 0.02690 0.59875 1.00000
  O4 O 0.02690 0.78886 0.40125 1.00000
  O5 O 0.60734 0.85495 0.12041 1.00000
  O6 O 0.85495 0.60734 0.87959 1.00000
  O7 O 0.39479 0.13634 0.39117 1.00000
  O8 O 0.13634 0.39479 0.60883 1.00000
  O9 O 0.40078 0.69439 0.69287 1.00000
  O10 O 0.69439 0.40078 0.30713 1.00000
  O11 O 0.59697 0.29611 0.81461 1.00000
  O12 O 0.29611 0.59697 0.18539 1.00000
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