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Ca4Cd5Ge2

Alexandria ALEX

Alex-ID: agm003366331 · Space group: P2/m (#10)

Basic Information

Formula
Ca4Cd5Ge2
Alex-ID
agm003366331
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
293.09
ų
Cell a
4.3566
Å
Cell b
7.5045
Å
Cell c
8.9767
Å
α angle
93.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Cd5Ge2
Ca
4.00 · 36.4%
Cd
5.00 · 45.5%
Ge
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-0.3539
eV/atom
Corrected total energy
-25.7541
eV
Raw total energy
-25.7541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0776
eV
DOS at Fermi level
6.2305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_206_spg10

Decomposition

CaCd2 CaCdGe CaGe

Computed at

2022-02-05 01:17:11.288040

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: agm003366331).

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 agm003366331
data_agm003366331
_cell_length_a     4.35663
_cell_length_b     7.50455
_cell_length_c     8.97669
_cell_angle_alpha  93.00069
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.08599
_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 0.77343 0.58097 1.00000
  Ca2 Ca 0.50000 0.19867 0.84969 1.00000
  Ca3 Ca 0.50000 0.22657 0.41903 1.00000
  Ca4 Ca 0.50000 0.80133 0.15031 1.00000
  Cd1 Cd 0.00000 0.54882 0.34041 1.00000
  Cd2 Cd 0.00000 0.15198 0.12512 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Cd4 Cd 0.00000 0.84802 0.87488 1.00000
  Cd5 Cd 0.00000 0.45118 0.65959 1.00000
  Ge1 Ge 0.00000 0.07006 0.63157 1.00000
  Ge2 Ge 0.00000 0.92994 0.36843 1.00000
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