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Mg8Cd4IrPd3

Alexandria ALEX

Alex-ID: agm058065232 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Mg8Cd4IrPd3
Alex-ID
agm058065232
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
295.53
ų
Cell a
6.5180
Å
Cell b
6.5180
Å
Cell c
6.9564
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8Cd4IrPd3
Mg
8.00 · 50.0%
Cd
4.00 · 25.0%
Ir
1.00 · 6.3%
Pd
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.4014
eV/atom
Corrected total energy
-47.3125
eV
Raw total energy
-47.3125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
-1.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_71_spg123

Decomposition

Mg2CdPd Mg2CdIr

Computed at

2025-01-05 18:12:19

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: agm058065232).

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 agm058065232
data_agm058065232
_cell_length_a     6.51796
_cell_length_b     6.51796
_cell_length_c     6.95640
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.53481
_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 0.24746 0.75254 0.28555 1.00000
  Mg2 Mg 0.75254 0.24746 0.28555 1.00000
  Mg3 Mg 0.75254 0.75254 0.71445 1.00000
  Mg4 Mg 0.75254 0.75254 0.28555 1.00000
  Mg5 Mg 0.24746 0.24746 0.71445 1.00000
  Mg6 Mg 0.24746 0.24746 0.28555 1.00000
  Mg7 Mg 0.24746 0.75254 0.71445 1.00000
  Mg8 Mg 0.75254 0.24746 0.71445 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Cd4 Cd 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
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