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Mg2(CdGa)3

Alexandria ALEX

Alex-ID: agm003329482 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Mg2(CdGa)3
Alex-ID
agm003329482
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
164.03
ų
Cell a
4.4179
Å
Cell b
4.4561
Å
Cell c
8.3322
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2(CdGa)3
Mg
2.00 · 25.0%
Cd
3.00 · 37.5%
Ga
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-0.0463
eV/atom
Corrected total energy
-15.4184
eV
Raw total energy
-15.4184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_129_spg47

Decomposition

MgCd3 Mg2Ga5 Cd

Computed at

2022-01-22 20:42:40.961980

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: agm003329482).

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 agm003329482
data_agm003329482
_cell_length_a     4.41787
_cell_length_b     4.45609
_cell_length_c     8.33217
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.03053
_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 0.74015 1.00000
  Mg2 Mg 0.00000 0.00000 0.25985 1.00000
  Cd1 Cd 0.50000 0.50000 0.74636 1.00000
  Cd2 Cd 0.50000 0.50000 0.25364 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.00000 0.50000 0.50000 1.00000
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