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MgCdPdO4

Alexandria ALEX

Alex-ID: agm063327872 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
MgCdPdO4
Alex-ID
agm063327872
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
175.61
ų
Cell a
6.2952
Å
Cell b
6.2952
Å
Cell c
6.2952
Å
α angle
121.05
°
β angle
119.51
°
γ angle
89.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCdPdO4
Mg
2.00 · 14.3%
Cd
2.00 · 14.3%
Pd
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6690
eV/atom
Corrected total energy
-78.4536
eV
Raw total energy
-72.8353
eV

Electronic Structure

Indirect band gap
0.8637
eV
Direct band gap
0.8766
eV
DOS at Fermi level
-0.1094
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

MgCdPdO4

Computed at

2025-01-28 23:17:20

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: agm063327872).

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 agm063327872
data_agm063327872
_cell_length_a     6.29520
_cell_length_b     6.29520
_cell_length_c     6.29520
_cell_angle_alpha  121.05161
_cell_angle_beta   119.51242
_cell_angle_gamma  89.51744
_cell_volume       175.60706
_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 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.10344 0.85344 0.25000 1.00000
  Cd2 Cd 0.89656 0.14656 0.75000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  O1 O 0.69153 0.72749 0.96404 1.00000
  O2 O 0.25934 0.72240 0.96306 1.00000
  O3 O 0.25934 0.29629 0.53694 1.00000
  O4 O 0.26345 0.72749 0.53596 1.00000
  O5 O 0.73655 0.27251 0.46404 1.00000
  O6 O 0.74066 0.27760 0.03694 1.00000
  O7 O 0.74066 0.70371 0.46306 1.00000
  O8 O 0.30847 0.27251 0.03596 1.00000
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