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Pa3Si4Pt7

Alexandria ALEX

Alex-ID: agm005694639 · Space group: C2/m (#12)

Basic Information

Formula
Pa3Si4Pt7
Alex-ID
agm005694639
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.19
ų
Cell a
4.0801
Å
Cell b
8.0934
Å
Cell c
8.2462
Å
α angle
71.10
°
β angle
75.68
°
γ angle
75.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Si4Pt7
Pa
3.00 · 21.4%
Si
4.00 · 28.6%
Pt
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-0.9060
eV/atom
Corrected total energy
-105.4883
eV
Raw total energy
-105.4883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5412
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

PaPt3 Pa(SiPt)2

Computed at

2023-06-29 17:39:52.245485

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: agm005694639).

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 agm005694639
data_agm005694639
_cell_length_a     4.08005
_cell_length_b     8.09338
_cell_length_c     8.24625
_cell_angle_alpha  71.10125
_cell_angle_beta   75.67698
_cell_angle_gamma  75.40049
_cell_volume       245.18571
_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 0.32139 0.18312 0.17410 1.00000
  Pa2 Pa 0.67861 0.81688 0.82590 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.65704 0.44540 0.24053 1.00000
  Si2 Si 0.34296 0.55460 0.75947 1.00000
  Si3 Si 0.88886 0.88925 0.33302 1.00000
  Si4 Si 0.11114 0.11075 0.66698 1.00000
  Pt1 Pt 0.30567 0.84786 0.54080 1.00000
  Pt2 Pt 0.49387 0.22738 0.78488 1.00000
  Pt3 Pt 0.83234 0.41221 0.92311 1.00000
  Pt4 Pt 0.69433 0.15214 0.45920 1.00000
  Pt5 Pt 0.16766 0.58779 0.07689 1.00000
  Pt6 Pt 0.00000 0.00000 0.00000 1.00000
  Pt7 Pt 0.50613 0.77262 0.21512 1.00000
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