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PaPt7Se12

Alexandria ALEX

Alex-ID: agm005804847 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
PaPt7Se12
Alex-ID
agm005804847
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
501.65
ų
Cell a
8.4447
Å
Cell b
8.4447
Å
Cell c
8.4447
Å
α angle
106.99
°
β angle
106.99
°
γ angle
106.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaPt7Se12
Pa
1.00 · 5.0%
Pt
7.00 · 35.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1418
eV/atom
Formation energy
-0.3799
eV/atom
Corrected total energy
-101.6010
eV
Raw total energy
-101.6010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

PaPt3 PtSe2 Pa2Se5

Computed at

2023-07-16 08:32:19.613470

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: agm005804847).

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 agm005804847
data_agm005804847
_cell_length_a     8.44469
_cell_length_b     8.44469
_cell_length_c     8.44469
_cell_angle_alpha  106.99158
_cell_angle_beta   106.99159
_cell_angle_gamma  106.99159
_cell_volume       501.64510
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.95479 0.64781 0.86639 1.00000
  Pt2 Pt 0.35219 0.13361 0.04521 1.00000
  Pt3 Pt 0.13361 0.04521 0.35219 1.00000
  Pt4 Pt 0.50000 0.50000 0.50000 1.00000
  Pt5 Pt 0.86639 0.95479 0.64781 1.00000
  Pt6 Pt 0.64781 0.86639 0.95479 1.00000
  Pt7 Pt 0.04521 0.35219 0.13361 1.00000
  Se1 Se 0.91025 0.28344 0.80012 1.00000
  Se2 Se 0.71656 0.19988 0.08975 1.00000
  Se3 Se 0.45066 0.16857 0.36977 1.00000
  Se4 Se 0.83143 0.63023 0.54934 1.00000
  Se5 Se 0.19988 0.08975 0.71656 1.00000
  Se6 Se 0.63023 0.54934 0.83143 1.00000
  Se7 Se 0.36977 0.45066 0.16857 1.00000
  Se8 Se 0.80012 0.91025 0.28344 1.00000
  Se9 Se 0.16857 0.36977 0.45066 1.00000
  Se10 Se 0.54934 0.83143 0.63023 1.00000
  Se11 Se 0.28344 0.80012 0.91025 1.00000
  Se12 Se 0.08975 0.71656 0.19988 1.00000
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