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Mg(CdPt)3

Alexandria ALEX

Alex-ID: agm005990075 · Space group: Cmmm (#65)

Basic Information

Formula
Mg(CdPt)3
Alex-ID
agm005990075
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
266.95
ų
Cell a
6.6876
Å
Cell b
6.6876
Å
Cell c
5.9698
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(CdPt)3
Mg
2.00 · 14.3%
Cd
6.00 · 42.9%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
-0.3765
eV/atom
Corrected total energy
-50.5304
eV
Raw total energy
-50.5304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0341
eV
DOS at Fermi level
5.0675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_610_spg65

Decomposition

Mg2CdPt3 MgCd2Pt3 Cd2Pt

Computed at

2023-08-06 07:13:01.231166

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: agm005990075).

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 agm005990075
data_agm005990075
_cell_length_a     6.68761
_cell_length_b     6.68761
_cell_length_c     5.96984
_cell_angle_alpha  89.99897
_cell_angle_beta   89.99897
_cell_angle_gamma  88.93835
_cell_volume       266.95005
_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 0.23674 0.23674 0.00001 1.00000
  Mg2 Mg 0.76326 0.76326 0.99999 1.00000
  Cd1 Cd 0.26370 0.26370 0.49995 1.00000
  Cd2 Cd 0.26605 0.73395 0.50000 1.00000
  Cd3 Cd 0.73395 0.26605 0.50000 1.00000
  Cd4 Cd 0.26420 0.73580 1.00000 1.00000
  Cd5 Cd 0.73580 0.26420 0.00000 1.00000
  Cd6 Cd 0.73630 0.73630 0.50005 1.00000
  Pt1 Pt 0.00003 0.00003 0.74423 1.00000
  Pt2 Pt 0.50002 0.99998 0.24371 1.00000
  Pt3 Pt 0.99998 0.50002 0.24371 1.00000
  Pt4 Pt 0.49998 0.00002 0.75629 1.00000
  Pt5 Pt 0.00002 0.49998 0.75629 1.00000
  Pt6 Pt 0.99997 0.99997 0.25577 1.00000
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