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Mg2Cd2AsPd4

Alexandria ALEX

Alex-ID: agm004567682 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Mg2Cd2AsPd4
Alex-ID
agm004567682
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
167.03
ų
Cell a
6.1391
Å
Cell b
6.1391
Å
Cell c
6.1391
Å
α angle
92.55
°
β angle
118.54
°
γ angle
118.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Cd2AsPd4
Mg
2.00 · 22.2%
Cd
2.00 · 22.2%
As
1.00 · 11.1%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1896
eV/atom
Formation energy
-0.3489
eV/atom
Corrected total energy
-33.5968
eV
Raw total energy
-33.5968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

MgCdPd2 MgCd3Pd4 As2Pd Mg3As2

Computed at

2022-06-19 16:03:39.580288

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: agm004567682).

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 agm004567682
data_agm004567682
_cell_length_a     6.13908
_cell_length_b     6.13908
_cell_length_c     6.13908
_cell_angle_alpha  92.54502
_cell_angle_beta   118.54167
_cell_angle_gamma  118.54167
_cell_volume       167.03268
_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 0.70444 0.70444 1.00000
  Mg2 Mg 1.00000 0.29556 0.29556 1.00000
  Cd1 Cd 0.50000 0.75000 0.25000 1.00000
  Cd2 Cd 0.50000 0.25000 0.75000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.72721 0.27279 1.00000
  Pd2 Pd 0.45442 0.72721 0.72721 1.00000
  Pd3 Pd 0.00000 0.27279 0.72721 1.00000
  Pd4 Pd 0.54558 0.27279 0.27279 1.00000
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