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MgCd4

Alexandria ALEX

Alex-ID: agm005543965 · Space group: C2/m (#12)

Basic Information

Formula
MgCd4
Alex-ID
agm005543965
Elements
2
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.68
ų
Cell a
5.4568
Å
Cell b
4.8983
Å
Cell c
6.3240
Å
α angle
54.38
°
β angle
64.44
°
γ angle
56.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCd4
Mg
1.00 · 20.0%
Cd
4.00 · 80.0%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.0270
eV/atom
Corrected total energy
-5.4240
eV
Raw total energy
-5.4240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
1.3115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_702_spg12

Decomposition

MgCd3 Cd

Computed at

2023-05-29 00:37:08.163153

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: agm005543965).

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 agm005543965
data_agm005543965
_cell_length_a     5.45681
_cell_length_b     4.89825
_cell_length_c     6.32405
_cell_angle_alpha  54.38189
_cell_angle_beta   64.44142
_cell_angle_gamma  56.15027
_cell_volume       112.67654
_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 0.00000 1.00000
  Cd1 Cd 0.80087 0.79630 0.60196 1.00000
  Cd2 Cd 0.19913 0.20370 0.39804 1.00000
  Cd3 Cd 0.39609 0.40368 0.80414 1.00000
  Cd4 Cd 0.60391 0.59632 0.19586 1.00000
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