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Mg(PdO2)3

Alexandria ALEX

Alex-ID: agm002174891 · Space group: Cmmm (#65)

Basic Information

Formula
Mg(PdO2)3
Alex-ID
agm002174891
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
114.53
ų
Cell a
3.1924
Å
Cell b
6.1528
Å
Cell c
6.1528
Å
α angle
108.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(PdO2)3
Mg
1.00 · 10.0%
O
6.00 · 60.0%
Pd
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3057
eV/atom
Corrected total energy
-59.9794
eV
Raw total energy
-55.7657
eV

Electronic Structure

Indirect band gap
0.4395
eV
Direct band gap
0.4653
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_8_spg65

Decomposition

Mg(PdO2)3

Computed at

2018-06-09 00:28:36

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: agm002174891).

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 agm002174891
data_agm002174891
_cell_length_a     3.19240
_cell_length_b     6.15285
_cell_length_c     6.15284
_cell_angle_alpha  108.61606
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       114.53301
_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 0.50000 0.50000 1.00000
  O1 O 0.00000 0.91428 0.66234 1.00000
  O2 O 0.00000 0.08572 0.33766 1.00000
  O3 O 0.00000 0.66234 0.91428 1.00000
  O4 O 0.00000 0.33766 0.08572 1.00000
  O5 O 0.50000 0.35220 0.64780 1.00000
  O6 O 0.50000 0.64780 0.35220 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.50000 0.00000 0.50000 1.00000
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