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Ca8Mg2Cd

Alexandria ALEX

Alex-ID: agm005903751 · Space group: Immm (#71)

Basic Information

Formula
Ca8Mg2Cd
Alex-ID
agm005903751
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
392.64
ų
Cell a
5.4812
Å
Cell b
9.3704
Å
Cell c
9.3757
Å
α angle
119.98
°
β angle
107.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Mg2Cd
Ca
8.00 · 72.7%
Mg
2.00 · 18.2%
Cd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
-0.0387
eV/atom
Corrected total energy
-20.5545
eV
Raw total energy
-20.5545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
10.3813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

Ca2Cd CaMg2 Ca

Computed at

2023-10-20 05:46:41

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: agm005903751).

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 agm005903751
data_agm005903751
_cell_length_a     5.48118
_cell_length_b     9.37038
_cell_length_c     9.37569
_cell_angle_alpha  119.98128
_cell_angle_beta   106.99619
_cell_angle_gamma  90.00000
_cell_volume       392.63830
_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 0.65646 0.87454 0.31292 1.00000
  Ca2 Ca 0.34354 0.56162 0.68709 1.00000
  Ca3 Ca 0.13544 0.13545 0.27088 1.00000
  Ca4 Ca 1.00000 0.31457 0.99999 1.00000
  Ca5 Ca 0.86456 0.86455 0.72912 1.00000
  Ca6 Ca 0.65646 0.43838 0.31291 1.00000
  Ca7 Ca 0.34354 0.12546 0.68708 1.00000
  Ca8 Ca 0.00000 0.68543 0.00001 1.00000
  Mg1 Mg 0.19865 0.69864 0.39729 1.00000
  Mg2 Mg 0.80135 0.30136 0.60271 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
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