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CaCd

Alexandria ALEX

Alex-ID: agm005463673 · Space group: Cm (#8)

Basic Information

Formula
CaCd
Alex-ID
agm005463673
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
174.83
ų
Cell a
6.3276
Å
Cell b
6.3276
Å
Cell c
7.7562
Å
α angle
71.94
°
β angle
71.94
°
γ angle
36.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCd
Ca
3.00 · 50.0%
Cd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1166
eV/atom
Formation energy
-0.2395
eV/atom
Corrected total energy
-10.2139
eV
Raw total energy
-10.2139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1337
eV
DOS at Fermi level
3.5565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1674_spg8

Decomposition

CaCd

Computed at

2023-03-19 06:57:07.406647

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: agm005463673).

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 agm005463673
data_agm005463673
_cell_length_a     6.32764
_cell_length_b     6.32764
_cell_length_c     7.75617
_cell_angle_alpha  71.94328
_cell_angle_beta   71.94328
_cell_angle_gamma  36.55542
_cell_volume       174.83123
_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 0.04876 0.04876 0.95327 1.00000
  Ca2 Ca 0.34719 0.34719 0.30948 1.00000
  Ca3 Ca 0.35726 0.35726 0.75904 1.00000
  Cd1 Cd 0.66425 0.66425 0.60871 1.00000
  Cd2 Cd 0.04138 0.04138 0.41777 1.00000
  Cd3 Cd 0.70783 0.70783 0.11839 1.00000
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