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PdPt3Se8Br3

Alexandria ALEX

Alex-ID: agm061645993 · Space group: P-1 (#2)

Basic Information

Formula
PdPt3Se8Br3
Alex-ID
agm061645993
Elements
4
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
397.42
ų
Cell a
7.7390
Å
Cell b
7.5750
Å
Cell c
8.9307
Å
α angle
106.90
°
β angle
101.26
°
γ angle
119.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdPt3Se8Br3
Pd
1.00 · 6.7%
Pt
3.00 · 20.0%
Se
8.00 · 53.3%
Br
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.2881
eV/atom
Corrected total energy
-60.7221
eV
Raw total energy
-60.7221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_115_spg2

Decomposition

PdSe2Br Pd(SeBr3)2 PtSe2

Computed at

2025-01-07 01:56:35

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: agm061645993).

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 agm061645993
data_agm061645993
_cell_length_a     7.73902
_cell_length_b     7.57497
_cell_length_c     8.93067
_cell_angle_alpha  106.89758
_cell_angle_beta   101.26274
_cell_angle_gamma  119.66484
_cell_volume       397.41820
_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
  Pd1 Pd 0.52424 0.02565 0.49534 1.00000
  Pt1 Pt 0.02425 0.52563 0.49536 1.00000
  Pt2 Pt 0.02426 0.02567 0.49536 1.00000
  Pt3 Pt 0.52424 0.52561 0.49534 1.00000
  Se1 Se 0.93522 0.79118 0.66094 1.00000
  Se2 Se 0.11324 0.26010 0.32973 1.00000
  Se3 Se 0.43604 0.27913 0.65242 1.00000
  Se4 Se 0.61243 0.77218 0.33835 1.00000
  Se5 Se 0.43564 0.78953 0.65237 1.00000
  Se6 Se 0.61286 0.26172 0.33829 1.00000
  Se7 Se 0.97092 0.31054 0.67033 1.00000
  Se8 Se 0.07749 0.74072 0.32039 1.00000
  Br1 Br 0.02401 0.02567 0.99538 1.00000
  Br2 Br 0.74877 0.47278 0.04597 1.00000
  Br3 Br 0.29956 0.57850 0.94480 1.00000
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