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Mg2Cd2Pd5

Alexandria ALEX

Alex-ID: agm003313655 · Space group: Imma (#74)

Basic Information

Formula
Mg2Cd2Pd5
Alex-ID
agm003313655
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
324.54
ų
Cell a
6.8481
Å
Cell b
5.7779
Å
Cell c
9.3460
Å
α angle
108.01
°
β angle
111.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Cd2Pd5
Mg
4.00 · 22.2%
Cd
4.00 · 22.2%
Pd
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2967
eV/atom
Formation energy
-0.2545
eV/atom
Corrected total energy
-66.5822
eV
Raw total energy
-66.5822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
6.0458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_208_spg74

Decomposition

Mg3Pd5 MgCd3Pd4 CdPd

Computed at

2022-01-20 05:00:43.283313

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: agm003313655).

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 agm003313655
data_agm003313655
_cell_length_a     6.84810
_cell_length_b     5.77789
_cell_length_c     9.34598
_cell_angle_alpha  108.00567
_cell_angle_beta   111.49168
_cell_angle_gamma  90.00000
_cell_volume       324.54367
_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 0.13889 0.61286 0.15250 1.00000
  Mg2 Mg 0.86111 0.46036 0.84750 1.00000
  Mg3 Mg 0.51361 0.11286 0.15249 1.00000
  Mg4 Mg 0.48639 0.96036 0.84750 1.00000
  Cd1 Cd 0.00000 0.03686 1.00000 1.00000
  Cd2 Cd 0.50000 0.53686 1.00000 1.00000
  Cd3 Cd 0.19602 0.28834 0.50000 1.00000
  Cd4 Cd 0.80398 0.78834 0.50000 1.00000
  Pd1 Pd 0.13925 0.67678 0.77921 1.00000
  Pd2 Pd 0.86075 0.89757 0.22079 1.00000
  Pd3 Pd 0.13996 0.17678 0.77921 1.00000
  Pd4 Pd 0.86005 0.39757 0.22079 1.00000
  Pd5 Pd 0.41849 0.95747 0.33895 1.00000
  Pd6 Pd 0.58151 0.61852 0.66105 1.00000
  Pd7 Pd 0.42046 0.45747 0.33895 1.00000
  Pd8 Pd 0.57954 0.11852 0.66105 1.00000
  Pd9 Pd 0.19902 0.78723 0.50000 1.00000
  Pd10 Pd 0.80098 0.28723 0.50000 1.00000
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