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SrPtF5

Alexandria ALEX

Alex-ID: agm005753386 · Space group: C2/c (#15)

Basic Information

Formula
SrPtF5
Alex-ID
agm005753386
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
243.91
ų
Cell a
5.6940
Å
Cell b
5.6940
Å
Cell c
8.7863
Å
α angle
70.87
°
β angle
70.87
°
γ angle
68.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPtF5
Sr
2.00 · 14.3%
Pt
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-2.6955
eV/atom
Corrected total energy
-67.4973
eV
Raw total energy
-67.4973
eV

Electronic Structure

Indirect band gap
1.0189
eV
Direct band gap
1.0500
eV
DOS at Fermi level
-0.0621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_429_spg15

Decomposition

SrPtF6 Pt SrF2

Computed at

2023-07-14 05:14:42.011585

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: agm005753386).

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 agm005753386
data_agm005753386
_cell_length_a     5.69404
_cell_length_b     5.69404
_cell_length_c     8.78631
_cell_angle_alpha  70.87221
_cell_angle_beta   70.87221
_cell_angle_gamma  68.91709
_cell_volume       243.91090
_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
  Sr1 Sr 0.54333 0.45667 0.75000 1.00000
  Sr2 Sr 0.45667 0.54333 0.25000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  F1 F 0.28145 0.16971 0.88369 1.00000
  F2 F 0.34189 0.73147 0.50818 1.00000
  F3 F 0.16971 0.28145 0.38369 1.00000
  F4 F 0.93789 0.06211 0.75000 1.00000
  F5 F 0.26853 0.65811 0.99182 1.00000
  F6 F 0.73147 0.34189 0.00818 1.00000
  F7 F 0.06211 0.93789 0.25000 1.00000
  F8 F 0.83029 0.71855 0.61631 1.00000
  F9 F 0.65811 0.26853 0.49182 1.00000
  F10 F 0.71855 0.83029 0.11631 1.00000
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