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Mg2Cd3Cu

Alexandria ALEX

Alex-ID: agm034247989 · Space group: Cmmm (#65)

Basic Information

Formula
Mg2Cd3Cu
Alex-ID
agm034247989
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
118.71
ų
Cell a
6.9703
Å
Cell b
6.9703
Å
Cell c
4.1636
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Cd3Cu
Mg
2.00 · 33.3%
Cd
3.00 · 50.0%
Cu
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-0.0071
eV/atom
Corrected total energy
-10.1627
eV
Raw total energy
-10.1627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_27_spg6

Decomposition

MgCd3 MgCd MgCu2

Computed at

2025-04-14 02:51:48

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: agm034247989).

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 agm034247989
data_agm034247989
_cell_length_a     6.97027
_cell_length_b     6.97027
_cell_length_c     4.16358
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.06691
_cell_volume       118.70979
_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 0.15698 0.84302 0.00000 1.00000
  Mg2 Mg 0.84302 0.15698 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.66323 0.33677 0.50000 1.00000
  Cd3 Cd 0.33677 0.66323 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
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