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Mg12Cd5Ga2

Alexandria ALEX

Alex-ID: agm005674889 · Space group: C2/m (#12)

Basic Information

Formula
Mg12Cd5Ga2
Alex-ID
agm005674889
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.72
ų
Cell a
5.0228
Å
Cell b
10.0379
Å
Cell c
10.0379
Å
α angle
58.02
°
β angle
76.07
°
γ angle
76.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg12Cd5Ga2
Mg
12.00 · 63.2%
Cd
5.00 · 26.3%
Ga
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-0.0546
eV/atom
Corrected total energy
-30.8486
eV
Raw total energy
-30.8486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
5.1000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_46_spg12

Decomposition

Mg2Cd Mg2Ga MgCd

Computed at

2023-06-25 23:16:03.474472

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: agm005674889).

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 agm005674889
data_agm005674889
_cell_length_a     5.02285
_cell_length_b     10.03789
_cell_length_c     10.03789
_cell_angle_alpha  58.02302
_cell_angle_beta   76.06994
_cell_angle_gamma  76.06994
_cell_volume       412.71749
_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 0.08510 0.90586 0.90586 1.00000
  Mg2 Mg 0.20207 0.54304 0.05680 1.00000
  Mg3 Mg 0.20207 0.05680 0.54304 1.00000
  Mg4 Mg 0.59479 0.63908 0.18034 1.00000
  Mg5 Mg 0.59479 0.18034 0.63908 1.00000
  Mg6 Mg 0.10805 0.41049 0.41049 1.00000
  Mg7 Mg 0.89195 0.58951 0.58951 1.00000
  Mg8 Mg 0.40521 0.36092 0.81966 1.00000
  Mg9 Mg 0.40521 0.81966 0.36092 1.00000
  Mg10 Mg 0.79793 0.45696 0.94320 1.00000
  Mg11 Mg 0.79793 0.94320 0.45696 1.00000
  Mg12 Mg 0.91490 0.09414 0.09414 1.00000
  Cd1 Cd 0.32688 0.19068 0.19068 1.00000
  Cd2 Cd 0.72584 0.29666 0.29666 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Cd4 Cd 0.27416 0.70334 0.70334 1.00000
  Cd5 Cd 0.67312 0.80932 0.80932 1.00000
  Ga1 Ga 1.00000 0.25249 0.74751 1.00000
  Ga2 Ga 0.00000 0.74751 0.25249 1.00000
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