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PtBrF2

Alexandria ALEX

Alex-ID: agm005709079 · Space group: Pnna (#52)

Basic Information

Formula
PtBrF2
Alex-ID
agm005709079
Elements
3
Sites
16
Space group
Pnna (#52)
Crystal system
orthorhombic
Volume
315.39
ų
Cell a
5.1553
Å
Cell b
5.9943
Å
Cell c
10.2061
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtBrF2
Pt
4.00 · 25.0%
Br
4.00 · 25.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-1.0220
eV/atom
Corrected total energy
-58.7606
eV
Raw total energy
-58.7606
eV

Electronic Structure

Indirect band gap
0.0472
eV
Direct band gap
0.0472
eV
DOS at Fermi level
7.2038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7849_spg52

Decomposition

PtBr3 Pt PtF4

Computed at

2023-07-12 01:05:54.807093

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: agm005709079).

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 agm005709079
data_agm005709079
_cell_length_a     5.15526
_cell_length_b     5.99430
_cell_length_c     10.20607
_cell_angle_alpha  89.99957
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00087
_cell_volume       315.38957
_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
  Pt1 Pt 0.00002 0.25000 0.59007 1.00000
  Pt2 Pt 0.99998 0.75000 0.40993 1.00000
  Pt3 Pt 0.50002 0.25000 0.90994 1.00000
  Pt4 Pt 0.49998 0.75000 0.09006 1.00000
  Br1 Br 0.24993 0.53809 0.24998 1.00000
  Br2 Br 0.75007 0.46191 0.75002 1.00000
  Br3 Br 0.74993 0.96191 0.25002 1.00000
  Br4 Br 0.25007 0.03809 0.74998 1.00000
  F1 F 0.69409 0.91721 0.94337 1.00000
  F2 F 0.30591 0.08279 0.05663 1.00000
  F3 F 0.19408 0.58281 0.55663 1.00000
  F4 F 0.80592 0.41719 0.44337 1.00000
  F5 F 0.69406 0.41720 0.05665 1.00000
  F6 F 0.30594 0.58280 0.94335 1.00000
  F7 F 0.19405 0.08281 0.44334 1.00000
  F8 F 0.80595 0.91719 0.55666 1.00000
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