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Mg3Cd2

Alexandria ALEX

Alex-ID: agm005217536 · Space group: R-3m (#166)

Basic Information

Formula
Mg3Cd2
Alex-ID
agm005217536
Elements
2
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
237.45
ų
Cell a
6.1356
Å
Cell b
6.1356
Å
Cell c
8.0991
Å
α angle
67.74
°
β angle
67.74
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Cd2
Mg
6.00 · 60.0%
Cd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1321
eV/atom
Formation energy
0.0372
eV/atom
Corrected total energy
-12.8896
eV
Raw total energy
-12.8896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.5179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_884_spg166

Decomposition

Mg2Cd MgCd

Computed at

2022-09-22 10:30:27

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: agm005217536).

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 agm005217536
data_agm005217536
_cell_length_a     6.13555
_cell_length_b     6.13555
_cell_length_c     8.09912
_cell_angle_alpha  67.74193
_cell_angle_beta   67.74193
_cell_angle_gamma  60.00000
_cell_volume       237.44854
_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
  Mg1 Mg 0.25005 0.75000 0.75000 1.00000
  Mg2 Mg 0.75000 0.24995 0.75000 1.00000
  Mg3 Mg 0.24995 0.25005 0.75000 1.00000
  Mg4 Mg 0.25000 0.75005 0.25000 1.00000
  Mg5 Mg 0.75005 0.74995 0.25000 1.00000
  Mg6 Mg 0.74995 0.25000 0.25000 1.00000
  Cd1 Cd 0.81274 0.81274 0.56178 1.00000
  Cd2 Cd 0.31274 0.31274 0.06178 1.00000
  Cd3 Cd 0.18726 0.18726 0.43822 1.00000
  Cd4 Cd 0.68726 0.68726 0.93822 1.00000
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