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Na3MgFePdO6

Alexandria ALEX

Alex-ID: agm010955873 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Na3MgFePdO6
Alex-ID
agm010955873
Elements
5
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
133.24
ų
Cell a
5.3362
Å
Cell b
5.3362
Å
Cell c
5.6885
Å
α angle
80.99
°
β angle
99.01
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3MgFePdO6
Na
3.00 · 25.0%
Mg
1.00 · 8.3%
Fe
1.00 · 8.3%
Pd
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8869
eV/atom
Corrected total energy
-71.5993
eV
Raw total energy
-64.6526
eV

Electronic Structure

Indirect band gap
1.6634
eV
Direct band gap
1.7276
eV
DOS at Fermi level
0.0000
Total magnetisation
4.9649
μB

Additional Information

Prototype ID

ABCD3E6_10_spg5

Decomposition

Na3MgFePdO6

Computed at

2024-12-23 04:12:31

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: agm010955873).

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 agm010955873
data_agm010955873
_cell_length_a     5.33615
_cell_length_b     5.33615
_cell_length_c     5.68847
_cell_angle_alpha  80.98663
_cell_angle_beta   99.01337
_cell_angle_gamma  60.01517
_cell_volume       133.23577
_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
  Na1 Na 0.83363 0.83363 0.00000 1.00000
  Na2 Na 0.50141 0.50141 0.00000 1.00000
  Na3 Na 0.16445 0.16445 0.00000 1.00000
  Mg1 Mg 0.66692 0.66692 0.50000 1.00000
  Fe1 Fe 0.33336 0.33336 0.50000 1.00000
  Pd1 Pd 0.99995 0.99995 0.50000 1.00000
  O1 O 0.73441 0.25768 0.70174 1.00000
  O2 O 0.39282 0.94035 0.70311 1.00000
  O3 O 0.07545 0.59962 0.70284 1.00000
  O4 O 0.94035 0.39282 0.29689 1.00000
  O5 O 0.59962 0.07545 0.29716 1.00000
  O6 O 0.25768 0.73441 0.29826 1.00000
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