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Na2Fe3PtO8

Alexandria ALEX

Alex-ID: agm011215134 · Space group: R-3m (#166)

Basic Information

Formula
Na2Fe3PtO8
Alex-ID
agm011215134
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
171.39
ų
Cell a
6.2875
Å
Cell b
6.2875
Å
Cell c
6.2875
Å
α angle
58.91
°
β angle
58.91
°
γ angle
58.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Fe3PtO8
Na
2.00 · 14.3%
Fe
3.00 · 21.4%
Pt
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-1.6513
eV/atom
Corrected total energy
-96.8984
eV
Raw total energy
-83.0810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4586
Total magnetisation
13.9683
μB

Additional Information

Prototype ID

AB2C3D8_243_spg160

Decomposition

Na3Fe3PtO8 NaO4 NaFePtO4 Fe2O3

Computed at

2024-12-06 00:29:57

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: agm011215134).

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 agm011215134
data_agm011215134
_cell_length_a     6.28752
_cell_length_b     6.28752
_cell_length_c     6.28752
_cell_angle_alpha  58.90907
_cell_angle_beta   58.90907
_cell_angle_gamma  58.90907
_cell_volume       171.38537
_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 0.13173 0.13173 0.13173 1.00000
  Na2 Na 0.86828 0.86828 0.86828 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  O1 O 0.72794 0.72794 0.72794 1.00000
  O2 O 0.27206 0.27206 0.27206 1.00000
  O3 O 0.72983 0.72983 0.30297 1.00000
  O4 O 0.27017 0.27017 0.69703 1.00000
  O5 O 0.72983 0.30297 0.72983 1.00000
  O6 O 0.30297 0.72983 0.72983 1.00000
  O7 O 0.27017 0.69703 0.27017 1.00000
  O8 O 0.69703 0.27017 0.27017 1.00000
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