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CaCd11

Alexandria ALEX

Alex-ID: agm005539677 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
CaCd11
Alex-ID
agm005539677
Elements
2
Sites
24
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
567.16
ų
Cell a
7.7917
Å
Cell b
9.3791
Å
Cell c
9.3791
Å
α angle
80.06
°
β angle
65.46
°
γ angle
65.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCd11
Ca
2.00 · 8.3%
Cd
22.00 · 91.7%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.0868
eV/atom
Corrected total energy
-26.4056
eV
Raw total energy
-26.4056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1034
eV
DOS at Fermi level
7.3325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11_3_spg141

Decomposition

CaCd6 Cd

Computed at

2023-05-29 15:25:25.097589

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: agm005539677).

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 agm005539677
data_agm005539677
_cell_length_a     7.79170
_cell_length_b     9.37913
_cell_length_c     9.37913
_cell_angle_alpha  80.06472
_cell_angle_beta   65.45712
_cell_angle_gamma  65.45712
_cell_volume       567.16061
_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 0.00000 0.00000 1.00000
  Ca2 Ca 0.25000 0.50000 0.50000 1.00000
  Cd1 Cd 0.42582 0.82280 0.41819 1.00000
  Cd2 Cd 0.66680 0.17720 0.58181 1.00000
  Cd3 Cd 0.00000 0.00000 0.00000 1.00000
  Cd4 Cd 0.75000 0.50000 0.50000 1.00000
  Cd5 Cd 0.37500 0.75000 0.75000 1.00000
  Cd6 Cd 0.87500 0.75000 0.25000 1.00000
  Cd7 Cd 0.87500 0.25000 0.75000 1.00000
  Cd8 Cd 0.87500 0.25000 0.25000 1.00000
  Cd9 Cd 0.42582 0.41819 0.82280 1.00000
  Cd10 Cd 0.99862 0.67720 0.91819 1.00000
  Cd11 Cd 0.59401 0.32280 0.08181 1.00000
  Cd12 Cd 0.66680 0.58181 0.17720 1.00000
  Cd13 Cd 0.75138 0.58181 0.82280 1.00000
  Cd14 Cd 0.15599 0.41819 0.17720 1.00000
  Cd15 Cd 0.08320 0.32280 0.91819 1.00000
  Cd16 Cd 0.32418 0.67720 0.08181 1.00000
  Cd17 Cd 0.32418 0.08181 0.67720 1.00000
  Cd18 Cd 0.75138 0.82280 0.58181 1.00000
  Cd19 Cd 0.15599 0.17720 0.41819 1.00000
  Cd20 Cd 0.08320 0.91819 0.32280 1.00000
  Cd21 Cd 0.99862 0.91819 0.67720 1.00000
  Cd22 Cd 0.59401 0.08181 0.32280 1.00000
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