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Mg3Cd2Ga7

Alexandria ALEX

Alex-ID: agm024706404 · Space group: C2/m (#12)

Basic Information

Formula
Mg3Cd2Ga7
Alex-ID
agm024706404
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.00
ų
Cell a
5.3155
Å
Cell b
5.3155
Å
Cell c
11.8575
Å
α angle
63.61
°
β angle
116.39
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Cd2Ga7
Mg
3.00 · 25.0%
Cd
2.00 · 16.7%
Ga
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-0.0201
eV/atom
Corrected total energy
-28.0772
eV
Raw total energy
-28.0772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_153_spg166

Decomposition

MgCd3 Mg2Ga5 Cd

Computed at

2025-05-17 00:49:18

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: agm024706404).

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 agm024706404
data_agm024706404
_cell_length_a     5.31545
_cell_length_b     5.31545
_cell_length_c     11.85752
_cell_angle_alpha  63.60997
_cell_angle_beta   116.39003
_cell_angle_gamma  120.00501
_cell_volume       248.99933
_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 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.87360 0.12640 0.07977 1.00000
  Mg3 Mg 0.12640 0.87360 0.92023 1.00000
  Cd1 Cd 0.65314 0.34686 0.47849 1.00000
  Cd2 Cd 0.34686 0.65314 0.52151 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.47247 0.02963 0.25825 1.00000
  Ga3 Ga 0.97037 0.52753 0.25825 1.00000
  Ga4 Ga 0.42163 0.57837 0.19184 1.00000
  Ga5 Ga 0.52753 0.97037 0.74175 1.00000
  Ga6 Ga 0.57837 0.42163 0.80816 1.00000
  Ga7 Ga 0.02963 0.47247 0.74175 1.00000
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