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Mg(Cd2Cu)4

Alexandria ALEX

Alex-ID: agm097527293 · Space group: Pm (#6)

Basic Information

Formula
Mg(Cd2Cu)4
Alex-ID
agm097527293
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
245.49
ų
Cell a
4.5932
Å
Cell b
8.1130
Å
Cell c
7.0111
Å
α angle
110.01
°
β angle
89.49
°
γ angle
90.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Cd2Cu)4
Mg
1.00 · 7.7%
Cd
8.00 · 61.5%
Cu
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
0.0559
eV/atom
Corrected total energy
-24.8957
eV
Raw total energy
-24.8957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0339
eV
DOS at Fermi level
2.8349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1609_spg8

Decomposition

Cu Cd MgCu2

Computed at

2025-06-16 20:12:00

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: agm097527293).

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 agm097527293
data_agm097527293
_cell_length_a     4.59318
_cell_length_b     8.11301
_cell_length_c     7.01108
_cell_angle_alpha  110.00516
_cell_angle_beta   89.48965
_cell_angle_gamma  90.40336
_cell_volume       245.48818
_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 0.61404 0.03421 0.91577 1.00000
  Cd1 Cd 0.12018 0.12366 0.66177 1.00000
  Cd2 Cd 0.61935 0.74096 0.10255 1.00000
  Cd3 Cd 0.11582 0.71179 0.37771 1.00000
  Cd4 Cd 0.61193 0.25035 0.37598 1.00000
  Cd5 Cd 0.60791 0.64639 0.63151 1.00000
  Cd6 Cd 0.62172 0.36954 0.83143 1.00000
  Cd7 Cd 0.11762 0.33687 0.12488 1.00000
  Cd8 Cd 0.11518 0.99860 0.20047 1.00000
  Cu1 Cu 0.10764 0.82528 0.79138 1.00000
  Cu2 Cu 0.12150 0.57648 0.93209 1.00000
  Cu3 Cu 0.10672 0.44439 0.55270 1.00000
  Cu4 Cu 0.62038 0.94149 0.50176 1.00000
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