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MgFe6PdO12

Alexandria ALEX

Alex-ID: agm010403582 · Space group: P1 (#1)

Basic Information

Formula
MgFe6PdO12
Alex-ID
agm010403582
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
213.63
ų
Cell a
5.1484
Å
Cell b
5.5156
Å
Cell c
9.1251
Å
α angle
70.27
°
β angle
73.78
°
γ angle
62.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgFe6PdO12
Mg
1.00 · 5.0%
Fe
6.00 · 30.0%
Pd
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-1.7947
eV/atom
Corrected total energy
-152.9567
eV
Raw total energy
-128.1312
eV

Electronic Structure

Indirect band gap
1.0053
eV
Direct band gap
1.0314
eV
DOS at Fermi level
-0.0292
Total magnetisation
29.9997
μB

Additional Information

Prototype ID

ABC6D12_14_spg1

Decomposition

PdO2 Mg2PdO4 Fe2O3

Computed at

2025-02-28 13:27:11

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: agm010403582).

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 agm010403582
data_agm010403582
_cell_length_a     5.14842
_cell_length_b     5.51561
_cell_length_c     9.12505
_cell_angle_alpha  70.26600
_cell_angle_beta   73.77585
_cell_angle_gamma  62.31302
_cell_volume       213.63025
_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 0.53218 0.11189 0.82612 1.00000
  Fe1 Fe 0.71044 0.13868 0.42456 1.00000
  Fe2 Fe 0.22833 0.62984 0.92891 1.00000
  Fe3 Fe 0.77381 0.37301 0.07086 1.00000
  Fe4 Fe 0.29216 0.85180 0.57424 1.00000
  Fe5 Fe 0.46694 0.88906 0.17333 1.00000
  Fe6 Fe 0.02733 0.62484 0.31985 1.00000
  Pd1 Pd 0.98442 0.36069 0.67290 1.00000
  O1 O 0.53177 0.52647 0.72217 1.00000
  O2 O 0.02232 0.03291 0.22698 1.00000
  O3 O 0.02180 0.72540 0.52890 1.00000
  O4 O 0.52375 0.22656 0.02936 1.00000
  O5 O 0.06526 0.38299 0.87438 1.00000
  O6 O 0.57145 0.87504 0.37424 1.00000
  O7 O 0.98558 0.96847 0.77442 1.00000
  O8 O 0.46721 0.47786 0.28093 1.00000
  O9 O 0.46807 0.77276 0.97954 1.00000
  O10 O 0.97176 0.27928 0.47172 1.00000
  O11 O 0.42767 0.12539 0.62212 1.00000
  O12 O 0.92775 0.62705 0.12449 1.00000
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