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PtAu5Se6

Alexandria ALEX

Alex-ID: agm065415160 · Space group: P-1 (#2)

Basic Information

Formula
PtAu5Se6
Alex-ID
agm065415160
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
287.93
ų
Cell a
8.3201
Å
Cell b
6.0153
Å
Cell c
6.8731
Å
α angle
99.50
°
β angle
63.68
°
γ angle
77.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtAu5Se6
Pt
1.00 · 8.3%
Au
5.00 · 41.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
-0.1037
eV/atom
Corrected total energy
-44.6629
eV
Raw total energy
-44.6629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

AuSe Au PtSe2

Computed at

2025-01-07 00:58:20

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: agm065415160).

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 agm065415160
data_agm065415160
_cell_length_a     8.32011
_cell_length_b     6.01526
_cell_length_c     6.87309
_cell_angle_alpha  99.50208
_cell_angle_beta   63.68391
_cell_angle_gamma  77.80237
_cell_volume       287.92847
_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 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.85117 0.33688 0.65992 1.00000
  Au2 Au 0.66657 0.66917 0.33433 1.00000
  Au3 Au 0.50000 0.00000 0.00000 1.00000
  Au4 Au 0.33343 0.33083 0.66567 1.00000
  Au5 Au 0.14883 0.66312 0.34008 1.00000
  Se1 Se 0.80747 0.74935 0.95553 1.00000
  Se2 Se 0.54138 0.60504 0.72194 1.00000
  Se3 Se 0.86130 0.95579 0.38440 1.00000
  Se4 Se 0.13870 0.04421 0.61560 1.00000
  Se5 Se 0.45862 0.39496 0.27806 1.00000
  Se6 Se 0.19253 0.25065 0.04447 1.00000
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