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PaSiPt3

Alexandria ALEX

Alex-ID: agm005805926 · Space group: I4mm (#107)

Basic Information

Formula
PaSiPt3
Alex-ID
agm005805926
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
89.65
ų
Cell a
4.0147
Å
Cell b
4.0173
Å
Cell c
6.2418
Å
α angle
71.23
°
β angle
71.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaSiPt3
Pa
1.00 · 20.0%
Si
1.00 · 20.0%
Pt
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.9467
eV/atom
Corrected total energy
-37.9193
eV
Raw total energy
-37.9193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.6239
Total magnetisation
-0.0024
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

PaSiPt3

Computed at

2023-07-05 19:45:02.322811

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: agm005805926).

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 agm005805926
data_agm005805926
_cell_length_a     4.01465
_cell_length_b     4.01734
_cell_length_c     6.24175
_cell_angle_alpha  71.22919
_cell_angle_beta   71.24267
_cell_angle_gamma  89.99950
_cell_volume       89.64884
_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 0.38879 0.19228 0.92775 1.00000
  Si1 Si 0.02307 0.82654 0.65925 1.00000
  Pt1 Pt 0.64058 0.94406 0.42418 1.00000
  Pt2 Pt 0.14033 0.44381 0.42467 1.00000
  Pt3 Pt 0.81499 0.61850 0.07529 1.00000
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