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Pm3Si4Pt7

Alexandria ALEX

Alex-ID: agm005694571 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Si4Pt7
Alex-ID
agm005694571
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.00
ų
Cell a
4.0903
Å
Cell b
8.1021
Å
Cell c
8.3800
Å
α angle
70.95
°
β angle
75.87
°
γ angle
75.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Si4Pt7
Pm
3.00 · 21.4%
Si
4.00 · 28.6%
Pt
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-1.0392
eV/atom
Corrected total energy
-93.1091
eV
Raw total energy
-93.1091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Pm3Si2Pt7 PmSiPt3 Pm(SiPt)2

Computed at

2023-06-29 17:27:27.797181

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: agm005694571).

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 agm005694571
data_agm005694571
_cell_length_a     4.09033
_cell_length_b     8.10206
_cell_length_c     8.38000
_cell_angle_alpha  70.94692
_cell_angle_beta   75.87412
_cell_angle_gamma  75.37892
_cell_volume       250.00033
_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 0.32730 0.17455 0.17084 1.00000
  Pm2 Pm 0.67270 0.82545 0.82916 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.66835 0.43905 0.22424 1.00000
  Si2 Si 0.33165 0.56095 0.77576 1.00000
  Si3 Si 0.88949 0.89601 0.32501 1.00000
  Si4 Si 0.11051 0.10399 0.67499 1.00000
  Pt1 Pt 0.30566 0.84589 0.54279 1.00000
  Pt2 Pt 0.49214 0.25018 0.76555 1.00000
  Pt3 Pt 0.83128 0.41912 0.91831 1.00000
  Pt4 Pt 0.69434 0.15411 0.45721 1.00000
  Pt5 Pt 0.16872 0.58088 0.08169 1.00000
  Pt6 Pt 0.00000 0.00000 0.00000 1.00000
  Pt7 Pt 0.50786 0.74982 0.23445 1.00000
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