Navigation

HEAS Data Platform · Materials Science Database

Ba2PtF8

Alexandria ALEX

Alex-ID: agm048280847 · Space group: C2/m (#12)

Basic Information

Formula
Ba2PtF8
Alex-ID
agm048280847
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.22
ų
Cell a
6.7578
Å
Cell b
6.7578
Å
Cell c
5.0031
Å
α angle
74.69
°
β angle
105.31
°
γ angle
106.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2PtF8
Ba
2.00 · 18.2%
Pt
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-3.0977
eV/atom
Corrected total energy
-55.3724
eV
Raw total energy
-55.3724
eV

Electronic Structure

Indirect band gap
2.1127
eV
Direct band gap
2.1309
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_172_spg2

Decomposition

BaPtF6 BaF2

Computed at

2024-12-26 15:50:04

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: agm048280847).

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 agm048280847
data_agm048280847
_cell_length_a     6.75777
_cell_length_b     6.75777
_cell_length_c     5.00306
_cell_angle_alpha  74.68986
_cell_angle_beta   105.31014
_cell_angle_gamma  106.06030
_cell_volume       207.22268
_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
  Ba1 Ba 0.33630 0.66370 0.14439 1.00000
  Ba2 Ba 0.66370 0.33630 0.85561 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  F1 F 0.04878 0.28741 0.26076 1.00000
  F2 F 0.28741 0.04878 0.73924 1.00000
  F3 F 0.11278 0.88722 0.26265 1.00000
  F4 F 0.88722 0.11278 0.73735 1.00000
  F5 F 0.71259 0.95122 0.26076 1.00000
  F6 F 0.95122 0.71259 0.73924 1.00000
  F7 F 0.41129 0.58871 0.69577 1.00000
  F8 F 0.58871 0.41129 0.30423 1.00000
Get direct link