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Na2AgPtF8

Alexandria ALEX

Alex-ID: agm004909092 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Na2AgPtF8
Alex-ID
agm004909092
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
181.37
ų
Cell a
5.0060
Å
Cell b
5.0904
Å
Cell c
7.1287
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2AgPtF8
Na
2.00 · 16.7%
Ag
1.00 · 8.3%
Pt
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-2.1358
eV/atom
Corrected total energy
-48.5713
eV
Raw total energy
-48.5713
eV

Electronic Structure

Indirect band gap
0.2186
eV
Direct band gap
0.5615
eV
DOS at Fermi level
0.5711
Total magnetisation
1.0182
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Na2PtF6 AgF2

Computed at

2023-01-08 18:38:43.890197

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: agm004909092).

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 agm004909092
data_agm004909092
_cell_length_a     5.00604
_cell_length_b     5.09039
_cell_length_c     7.12875
_cell_angle_alpha  89.99725
_cell_angle_beta   90.00048
_cell_angle_gamma  93.24760
_cell_volume       181.36785
_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 0.50000 0.50000 0.74867 1.00000
  Na2 Na 0.50000 0.50000 0.25133 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  F1 F 0.17625 0.82040 0.20695 1.00000
  F2 F 0.71216 0.71955 1.00000 1.00000
  F3 F 0.82372 0.17961 0.20697 1.00000
  F4 F 0.82374 0.17960 0.79305 1.00000
  F5 F 0.28784 0.28045 0.00000 1.00000
  F6 F 0.17628 0.82039 0.79303 1.00000
  F7 F 0.70245 0.70730 0.50000 1.00000
  F8 F 0.29755 0.29270 0.50000 1.00000
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