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Pm2SiPt2

Alexandria ALEX

Alex-ID: agm005829520 · Space group: C2/c (#15)

Basic Information

Formula
Pm2SiPt2
Alex-ID
agm005829520
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
212.86
ų
Cell a
5.6869
Å
Cell b
5.6535
Å
Cell c
7.8990
Å
α angle
102.18
°
β angle
90.00
°
γ angle
120.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SiPt2
Pm
4.00 · 40.0%
Si
2.00 · 20.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
-1.0423
eV/atom
Corrected total energy
-64.6235
eV
Raw total energy
-64.6235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0990
eV
DOS at Fermi level
5.1121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2658_spg15

Decomposition

PmSiPt PmPt

Computed at

2023-08-04 09:33:38.612925

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: agm005829520).

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 agm005829520
data_agm005829520
_cell_length_a     5.68686
_cell_length_b     5.65351
_cell_length_c     7.89903
_cell_angle_alpha  102.18039
_cell_angle_beta   90.00000
_cell_angle_gamma  120.19537
_cell_volume       212.86048
_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 0.53003 0.30418 0.65461 1.00000
  Pm2 Pm 0.22585 0.69582 0.84539 1.00000
  Pm3 Pm 0.46997 0.69582 0.34539 1.00000
  Pm4 Pm 0.77415 0.30418 0.15461 1.00000
  Si1 Si 0.84656 0.00000 0.75000 1.00000
  Si2 Si 0.15344 0.00000 0.25000 1.00000
  Pt1 Pt 0.75079 0.74663 0.00535 1.00000
  Pt2 Pt 0.00415 0.25337 0.49465 1.00000
  Pt3 Pt 0.24921 0.25337 0.99465 1.00000
  Pt4 Pt 0.99585 0.74663 0.50535 1.00000
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