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Pt2Br

Alexandria ALEX

Alex-ID: agm005483984 · Space group: Cmcm (#63)

Basic Information

Formula
Pt2Br
Alex-ID
agm005483984
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
141.47
ų
Cell a
10.4880
Å
Cell b
10.4880
Å
Cell c
3.7719
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt2Br
Pt
4.00 · 66.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5684
eV/atom
Formation energy
0.4704
eV/atom
Corrected total energy
-24.8757
eV
Raw total energy
-24.8757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
9.6355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1966_spg63

Decomposition

PtBr3 Pt

Computed at

2023-03-19 06:33:48.306139

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: agm005483984).

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 agm005483984
data_agm005483984
_cell_length_a     10.48800
_cell_length_b     10.48800
_cell_length_c     3.77189
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.06351
_cell_volume       141.47217
_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 0.84544 0.15456 0.75000 1.00000
  Pt2 Pt 0.24650 0.75350 0.75000 1.00000
  Pt3 Pt 0.75350 0.24650 0.25000 1.00000
  Pt4 Pt 0.15456 0.84544 0.25000 1.00000
  Br1 Br 0.59180 0.40820 0.75000 1.00000
  Br2 Br 0.40820 0.59180 0.25000 1.00000
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