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Mg2Cd2Ga

Alexandria ALEX

Alex-ID: agm002932453 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2Cd2Ga
Alex-ID
agm002932453
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
120.53
ų
Cell a
4.1577
Å
Cell b
4.1577
Å
Cell c
7.5669
Å
α angle
74.05
°
β angle
74.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Cd2Ga
Mg
2.00 · 40.0%
Ga
1.00 · 20.0%
Cd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2520
eV/atom
Formation energy
0.1424
eV/atom
Corrected total energy
-7.3537
eV
Raw total energy
-7.3537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

MgCd3 MgCd MgGa

Computed at

2017-06-18 14:15:22

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: agm002932453).

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 agm002932453
data_agm002932453
_cell_length_a     4.15772
_cell_length_b     4.15772
_cell_length_c     7.56693
_cell_angle_alpha  74.05409
_cell_angle_beta   74.05409
_cell_angle_gamma  90.00000
_cell_volume       120.53021
_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 0.75000 0.25000 0.50000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.40048 0.40048 0.19904 1.00000
  Cd2 Cd 0.59952 0.59952 0.80096 1.00000
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