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Pt2Se4Br

Alexandria ALEX

Alex-ID: agm035408749 · Space group: R-3m (#166)

Basic Information

Formula
Pt2Se4Br
Alex-ID
agm035408749
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
152.89
ų
Cell a
12.3359
Å
Cell b
12.3359
Å
Cell c
12.3359
Å
α angle
17.78
°
β angle
17.78
°
γ angle
17.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt2Se4Br
Pt
2.00 · 28.6%
Se
4.00 · 57.1%
Br
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-0.3024
eV/atom
Corrected total energy
-29.9281
eV
Raw total energy
-29.9281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5949
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_8_spg166

Decomposition

SeBr4 PtBr4 PtSe2

Computed at

2025-01-07 00:16:20

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: agm035408749).

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 agm035408749
data_agm035408749
_cell_length_a     12.33590
_cell_length_b     12.33590
_cell_length_c     12.33590
_cell_angle_alpha  17.78475
_cell_angle_beta   17.78475
_cell_angle_gamma  17.78475
_cell_volume       152.88772
_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 0.56880 0.56880 0.56880 1.00000
  Pt2 Pt 0.43120 0.43120 0.43120 1.00000
  Se1 Se 0.86741 0.86741 0.86741 1.00000
  Se2 Se 0.72903 0.72903 0.72903 1.00000
  Se3 Se 0.27097 0.27097 0.27097 1.00000
  Se4 Se 0.13259 0.13259 0.13259 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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