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MgCd

Alexandria ALEX

Alex-ID: agm005262006 · Space group: Amm2 (#38)

Basic Information

Formula
MgCd
Alex-ID
agm005262006
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
129.83
ų
Cell a
5.3793
Å
Cell b
5.3793
Å
Cell c
5.2066
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.49
°

Composition

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

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.0760
eV/atom
Corrected total energy
-8.0105
eV
Raw total energy
-8.0105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0562
eV
DOS at Fermi level
1.9125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_102_spg38

Decomposition

MgCd

Computed at

2023-04-21 16:10:48.276162

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: agm005262006).

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 agm005262006
data_agm005262006
_cell_length_a     5.37926
_cell_length_b     5.37926
_cell_length_c     5.20657
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.48880
_cell_volume       129.82778
_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 0.98855 0.32592 0.00000 1.00000
  Mg2 Mg 0.32592 0.98855 0.00000 1.00000
  Mg3 Mg 0.34594 0.34594 0.50000 1.00000
  Cd1 Cd 0.65664 0.65664 0.00000 1.00000
  Cd2 Cd 0.00878 0.67417 0.50000 1.00000
  Cd3 Cd 0.67417 0.00878 0.50000 1.00000
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