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Pt4AuSe8

Alexandria ALEX

Alex-ID: agm059338529 · Space group: C2/m (#12)

Basic Information

Formula
Pt4AuSe8
Alex-ID
agm059338529
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.30
ų
Cell a
7.5547
Å
Cell b
7.5547
Å
Cell c
7.8798
Å
α angle
70.83
°
β angle
70.83
°
γ angle
60.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt4AuSe8
Pt
4.00 · 30.8%
Au
1.00 · 7.7%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-0.2928
eV/atom
Corrected total energy
-59.3611
eV
Raw total energy
-59.3611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_155_spg12

Decomposition

Au PtSe2

Computed at

2024-11-08 23:44:54.921800

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: agm059338529).

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 agm059338529
data_agm059338529
_cell_length_a     7.55472
_cell_length_b     7.55472
_cell_length_c     7.87983
_cell_angle_alpha  70.82619
_cell_angle_beta   70.82619
_cell_angle_gamma  60.27788
_cell_volume       361.30285
_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 0.76172 0.23828 0.50000 1.00000
  Pt2 Pt 0.23828 0.76172 0.50000 1.00000
  Pt3 Pt 0.24801 0.24801 0.50516 1.00000
  Pt4 Pt 0.75199 0.75199 0.49484 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.03711 0.54725 0.67844 1.00000
  Se2 Se 0.54725 0.03711 0.67844 1.00000
  Se3 Se 0.54490 0.54490 0.66909 1.00000
  Se4 Se 0.04182 0.04182 0.68734 1.00000
  Se5 Se 0.95818 0.95818 0.31266 1.00000
  Se6 Se 0.45510 0.45510 0.33091 1.00000
  Se7 Se 0.45275 0.96289 0.32156 1.00000
  Se8 Se 0.96289 0.45275 0.32156 1.00000
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