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Ca2Mg6Cd

Alexandria ALEX

Alex-ID: agm005752490 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Mg6Cd
Alex-ID
agm005752490
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.75
ų
Cell a
6.5584
Å
Cell b
6.2313
Å
Cell c
6.9572
Å
α angle
83.70
°
β angle
90.00
°
γ angle
121.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mg6Cd
Ca
2.00 · 22.2%
Mg
6.00 · 66.7%
Cd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.0831
eV/atom
Corrected total energy
-15.2435
eV
Raw total energy
-15.2435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0432
eV
DOS at Fermi level
4.1241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

Ca2Mg3Cd Mg

Computed at

2023-07-08 15:39:30.363652

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: agm005752490).

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 agm005752490
data_agm005752490
_cell_length_a     6.55842
_cell_length_b     6.23134
_cell_length_c     6.95720
_cell_angle_alpha  83.69648
_cell_angle_beta   90.00000
_cell_angle_gamma  121.75205
_cell_volume       239.74722
_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 0.66141 0.32282 0.12348 1.00000
  Ca2 Ca 0.33859 0.67718 0.87652 1.00000
  Mg1 Mg 0.84160 0.21499 0.65031 1.00000
  Mg2 Mg 0.85368 0.70735 0.69254 1.00000
  Mg3 Mg 0.37339 0.21499 0.65031 1.00000
  Mg4 Mg 0.15840 0.78501 0.34969 1.00000
  Mg5 Mg 0.14632 0.29265 0.30746 1.00000
  Mg6 Mg 0.62661 0.78501 0.34969 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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