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Ca7Cd

Alexandria ALEX

Alex-ID: agm010128974 · Space group: P4/mmm (#123)

Basic Information

Formula
Ca7Cd
Alex-ID
agm010128974
Elements
2
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
308.76
ų
Cell a
3.9087
Å
Cell b
3.9087
Å
Cell c
20.2088
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca7Cd
Ca
7.00 · 87.5%
Cd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.0873
eV/atom
Corrected total energy
-15.6364
eV
Raw total energy
-15.6364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
9.8331
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB7_7_spg123

Decomposition

Ca2Cd Ca

Computed at

2024-05-10 23:55:37.406031

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: agm010128974).

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 agm010128974
data_agm010128974
_cell_length_a     3.90875
_cell_length_b     3.90875
_cell_length_c     20.20882
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.75681
_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 0.50000 0.59123 1.00000
  Ca2 Ca 0.00000 0.00000 0.72839 1.00000
  Ca3 Ca 0.50000 0.50000 0.86429 1.00000
  Ca4 Ca 0.00000 0.00000 0.00000 1.00000
  Ca5 Ca 0.50000 0.50000 0.13571 1.00000
  Ca6 Ca 0.00000 0.00000 0.27161 1.00000
  Ca7 Ca 0.50000 0.50000 0.40877 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
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