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Ca3CdGe3

Alexandria ALEX

Alex-ID: agm077835652 · Space group: C2/m (#12)

Basic Information

Formula
Ca3CdGe3
Alex-ID
agm077835652
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.73
ų
Cell a
5.8793
Å
Cell b
5.8793
Å
Cell c
14.6557
Å
α angle
72.82
°
β angle
107.18
°
γ angle
134.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3CdGe3
Ca
6.00 · 42.9%
Cd
2.00 · 14.3%
Ge
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-0.5790
eV/atom
Corrected total energy
-49.6702
eV
Raw total energy
-49.6702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0482
eV
DOS at Fermi level
4.2362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_897_spg12

Decomposition

CaCdGe CaGe

Computed at

2025-01-09 00:58:30

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: agm077835652).

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 agm077835652
data_agm077835652
_cell_length_a     5.87927
_cell_length_b     5.87927
_cell_length_c     14.65568
_cell_angle_alpha  72.82422
_cell_angle_beta   107.17578
_cell_angle_gamma  134.42440
_cell_volume       342.72973
_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 0.48078 0.51922 0.13536 1.00000
  Ca2 Ca 0.51922 0.48078 0.86464 1.00000
  Ca3 Ca 0.39529 0.60471 0.57394 1.00000
  Ca4 Ca 0.60471 0.39529 0.42606 1.00000
  Ca5 Ca 0.26758 0.73242 0.28179 1.00000
  Ca6 Ca 0.73242 0.26758 0.71821 1.00000
  Cd1 Cd 0.85431 0.14569 0.96743 1.00000
  Cd2 Cd 0.14569 0.85431 0.03257 1.00000
  Ge1 Ge 0.98207 0.01793 0.28227 1.00000
  Ge2 Ge 0.01793 0.98207 0.71773 1.00000
  Ge3 Ge 0.89330 0.10670 0.42769 1.00000
  Ge4 Ge 0.10670 0.89330 0.57231 1.00000
  Ge5 Ge 0.23456 0.76544 0.86270 1.00000
  Ge6 Ge 0.76544 0.23456 0.13730 1.00000
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