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Mg2Cd8Pd3

Alexandria ALEX

Alex-ID: agm003357930 · Space group: R-3m (#166)

Basic Information

Formula
Mg2Cd8Pd3
Alex-ID
agm003357930
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
277.83
ų
Cell a
5.5580
Å
Cell b
5.5580
Å
Cell c
10.8698
Å
α angle
75.19
°
β angle
75.19
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Cd8Pd3
Mg
2.00 · 15.4%
Cd
8.00 · 61.5%
Pd
3.00 · 23.1%

Energy & Stability

Energy above hull
0.2600
eV/atom
Formation energy
-0.0513
eV/atom
Corrected total energy
-26.8229
eV
Raw total energy
-26.8229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_139_spg166

Decomposition

Cd6Pd Cd MgPd

Computed at

2022-02-03 07:52:59.850211

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: agm003357930).

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 agm003357930
data_agm003357930
_cell_length_a     5.55797
_cell_length_b     5.55797
_cell_length_c     10.86983
_cell_angle_alpha  75.18728
_cell_angle_beta   75.18728
_cell_angle_gamma  60.00000
_cell_volume       277.83387
_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 0.63851 0.63851 0.08447 1.00000
  Mg2 Mg 0.36149 0.36149 0.91553 1.00000
  Cd1 Cd 0.72488 0.72488 0.82537 1.00000
  Cd2 Cd 0.27512 0.27512 0.17463 1.00000
  Cd3 Cd 0.22080 0.72046 0.33827 1.00000
  Cd4 Cd 0.72046 0.22080 0.33827 1.00000
  Cd5 Cd 0.72046 0.72046 0.33827 1.00000
  Cd6 Cd 0.27954 0.77920 0.66173 1.00000
  Cd7 Cd 0.77920 0.27954 0.66173 1.00000
  Cd8 Cd 0.27954 0.27954 0.66173 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.81289 0.81289 0.56134 1.00000
  Pd3 Pd 0.18711 0.18711 0.43866 1.00000
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