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Ca2AlCd3

Alexandria ALEX

Alex-ID: agm005682598 · Space group: Fmmm (#69)

Basic Information

Formula
Ca2AlCd3
Alex-ID
agm005682598
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
303.37
ų
Cell a
6.1040
Å
Cell b
6.1040
Å
Cell c
9.2670
Å
α angle
103.34
°
β angle
103.34
°
γ angle
107.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2AlCd3
Ca
4.00 · 33.3%
Al
2.00 · 16.7%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.3009
eV/atom
Corrected total energy
-24.6514
eV
Raw total energy
-24.6514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0858
eV
DOS at Fermi level
6.0382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

CaCd2 CaAl2

Computed at

2023-08-07 03:42:15.005382

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: agm005682598).

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 agm005682598
data_agm005682598
_cell_length_a     6.10395
_cell_length_b     6.10395
_cell_length_c     9.26703
_cell_angle_alpha  103.33898
_cell_angle_beta   103.33898
_cell_angle_gamma  107.42553
_cell_volume       303.36585
_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 0.25000 0.75000 0.50000 1.00000
  Ca2 Ca 0.75199 0.75199 1.00000 1.00000
  Ca3 Ca 0.75000 0.25000 0.50000 1.00000
  Ca4 Ca 0.24801 0.24801 0.00000 1.00000
  Al1 Al 0.33312 0.33312 0.66624 1.00000
  Al2 Al 0.66688 0.66688 0.33376 1.00000
  Cd1 Cd 0.65967 0.17052 0.83020 1.00000
  Cd2 Cd 0.82948 0.34033 0.16980 1.00000
  Cd3 Cd 0.34033 0.82948 0.16980 1.00000
  Cd4 Cd 0.17052 0.65967 0.83020 1.00000
  Cd5 Cd 0.82976 0.82976 0.65952 1.00000
  Cd6 Cd 0.17024 0.17024 0.34048 1.00000
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