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Ca2Cd3Ge2

Alexandria ALEX

Alex-ID: agm003306602 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Cd3Ge2
Alex-ID
agm003306602
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.76
ų
Cell a
4.4255
Å
Cell b
5.7920
Å
Cell c
7.0868
Å
α angle
96.09
°
β angle
90.00
°
γ angle
112.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Cd3Ge2
Ca
2.00 · 28.6%
Cd
3.00 · 42.9%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
-0.3621
eV/atom
Corrected total energy
-18.5441
eV
Raw total energy
-18.5441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0431
eV
DOS at Fermi level
1.8467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_195_spg12

Decomposition

CaCdGe Cd

Computed at

2022-01-23 05:11:15.565621

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: agm003306602).

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 agm003306602
data_agm003306602
_cell_length_a     4.42548
_cell_length_b     5.79202
_cell_length_c     7.08680
_cell_angle_alpha  96.09182
_cell_angle_beta   90.00000
_cell_angle_gamma  112.45964
_cell_volume       166.76287
_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 0.62594 0.25188 0.34152 1.00000
  Ca2 Ca 0.37406 0.74812 0.65848 1.00000
  Cd1 Cd 0.31632 0.63265 0.12676 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.68368 0.36735 0.87324 1.00000
  Ge1 Ge 0.08671 0.17343 0.63813 1.00000
  Ge2 Ge 0.91329 0.82657 0.36187 1.00000
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