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MgCd

Alexandria ALEX

Alex-ID: agm005254307 · Space group: Cm (#8)

Basic Information

Formula
MgCd
Alex-ID
agm005254307
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
132.58
ų
Cell a
6.2023
Å
Cell b
6.2023
Å
Cell c
7.2679
Å
α angle
75.17
°
β angle
75.17
°
γ angle
29.46
°

Composition

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

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.0693
eV/atom
Corrected total energy
-7.9702
eV
Raw total energy
-7.9702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2239
eV
DOS at Fermi level
0.9992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_37_spg8

Decomposition

MgCd

Computed at

2023-04-20 21:14:19.994958

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: agm005254307).

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 agm005254307
data_agm005254307
_cell_length_a     6.20228
_cell_length_b     6.20228
_cell_length_c     7.26792
_cell_angle_alpha  75.16798
_cell_angle_beta   75.16798
_cell_angle_gamma  29.45616
_cell_volume       132.58416
_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 0.61074 0.61074 0.27214 1.00000
  Mg2 Mg 0.33424 0.33424 0.33310 1.00000
  Mg3 Mg 0.94419 0.94419 0.61968 1.00000
  Cd1 Cd 0.00072 0.00072 0.00393 1.00000
  Cd2 Cd 0.66807 0.66807 0.65525 1.00000
  Cd3 Cd 0.27537 0.27537 0.94924 1.00000
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