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MgTiCd6

Alexandria ALEX

Alex-ID: agm005753258 · Space group: P4/mmm (#123)

Basic Information

Formula
MgTiCd6
Alex-ID
agm005753258
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
168.55
ų
Cell a
4.3728
Å
Cell b
4.3728
Å
Cell c
8.8145
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTiCd6
Mg
1.00 · 12.5%
Ti
1.00 · 12.5%
Cd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
0.0012
eV/atom
Corrected total energy
-15.0215
eV
Raw total energy
-15.0215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2837
Total magnetisation
1.3374
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

TiCd MgCd3 Cd

Computed at

2023-07-24 23:22:35.024084

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: agm005753258).

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 agm005753258
data_agm005753258
_cell_length_a     4.37280
_cell_length_b     4.37280
_cell_length_c     8.81449
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.54540
_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
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  Cd3 Cd 0.50000 0.00000 0.25610 1.00000
  Cd4 Cd 0.50000 0.00000 0.74390 1.00000
  Cd5 Cd 0.00000 0.50000 0.25610 1.00000
  Cd6 Cd 0.00000 0.50000 0.74390 1.00000
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