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Mg(CdSi)2

Alexandria ALEX

Alex-ID: agm002931663 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg(CdSi)2
Alex-ID
agm002931663
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
104.41
ų
Cell a
3.4435
Å
Cell b
3.4435
Å
Cell c
9.1353
Å
α angle
79.14
°
β angle
79.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(CdSi)2
Si
2.00 · 40.0%
Mg
1.00 · 20.0%
Cd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2484
eV/atom
Formation energy
0.1964
eV/atom
Corrected total energy
-13.3057
eV
Raw total energy
-13.3057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
1.8207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

MgCd3 Si Mg2Si

Computed at

2017-06-21 22:39:03

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: agm002931663).

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 agm002931663
data_agm002931663
_cell_length_a     3.44351
_cell_length_b     3.44351
_cell_length_c     9.13532
_cell_angle_alpha  79.13634
_cell_angle_beta   79.13634
_cell_angle_gamma  90.00000
_cell_volume       104.40599
_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
  Si1 Si 0.75000 0.25000 0.50000 1.00000
  Si2 Si 0.25000 0.75000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.39132 0.39132 0.21737 1.00000
  Cd2 Cd 0.60868 0.60868 0.78263 1.00000
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