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MgCd

Alexandria ALEX

Alex-ID: agm005482004 · Space group: P-6m2 (#187)

Basic Information

Formula
MgCd
Alex-ID
agm005482004
Elements
2
Sites
6
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
135.18
ų
Cell a
3.1687
Å
Cell b
3.1687
Å
Cell c
15.5463
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCd
Mg
3.00 · 50.0%
Cd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-0.0142
eV/atom
Corrected total energy
-7.6397
eV
Raw total energy
-7.6397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
2.1102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_70_spg156

Decomposition

MgCd

Computed at

2023-03-21 11:51:39.192262

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: agm005482004).

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 agm005482004
data_agm005482004
_cell_length_a     3.16869
_cell_length_b     3.16869
_cell_length_c     15.54631
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       135.18173
_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 0.66667 0.33333 0.66866 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.66667 0.33333 0.33134 1.00000
  Cd1 Cd 0.66667 0.33333 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.83100 1.00000
  Cd3 Cd 0.00000 0.00000 0.16900 1.00000
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