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Pm3SiP2Pt9

Alexandria ALEX

Alex-ID: agm004675498 · Space group: P-3m1 (#164)

Basic Information

Formula
Pm3SiP2Pt9
Alex-ID
agm004675498
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
298.34
ų
Cell a
6.4555
Å
Cell b
6.4555
Å
Cell c
8.2663
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3SiP2Pt9
Pm
3.00 · 20.0%
Si
1.00 · 6.7%
P
2.00 · 13.3%
Pt
9.00 · 60.0%

Energy & Stability

Energy above hull
0.2561
eV/atom
Formation energy
-0.7537
eV/atom
Corrected total energy
-96.5926
eV
Raw total energy
-96.5926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_0_spg164

Decomposition

Pm2SiPPt6 PmPPt3

Computed at

2022-07-01 10:39:26.390974

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: agm004675498).

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 agm004675498
data_agm004675498
_cell_length_a     6.45552
_cell_length_b     6.45552
_cell_length_c     8.26635
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       298.33672
_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
  Pm1 Pm 0.33333 0.66667 0.65949 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.66667 0.33333 0.34051 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  P1 P 0.33333 0.66667 0.18774 1.00000
  P2 P 0.66667 0.33333 0.81226 1.00000
  Pt1 Pt 0.85333 0.14667 0.70974 1.00000
  Pt2 Pt 0.85333 0.70665 0.70974 1.00000
  Pt3 Pt 0.29335 0.14667 0.70974 1.00000
  Pt4 Pt 0.70665 0.85333 0.29026 1.00000
  Pt5 Pt 0.14667 0.29335 0.29026 1.00000
  Pt6 Pt 0.14667 0.85333 0.29026 1.00000
  Pt7 Pt 0.50000 0.00000 0.00000 1.00000
  Pt8 Pt 0.00000 0.50000 0.00000 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
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