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Pm2Si2Pt3

Alexandria ALEX

Alex-ID: agm003309352 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Si2Pt3
Alex-ID
agm003309352
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.14
ų
Cell a
3.9312
Å
Cell b
5.6342
Å
Cell c
7.1392
Å
α angle
114.30
°
β angle
90.00
°
γ angle
110.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Si2Pt3
Pm
2.00 · 28.6%
Si
2.00 · 28.6%
Pt
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
-1.0271
eV/atom
Corrected total energy
-45.8012
eV
Raw total energy
-45.8012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0357
eV
DOS at Fermi level
3.3410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_95_spg12

Decomposition

Pm(SiPt)2 PmPt

Computed at

2022-02-03 22:53:39.627468

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: agm003309352).

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 agm003309352
data_agm003309352
_cell_length_a     3.93120
_cell_length_b     5.63423
_cell_length_c     7.13922
_cell_angle_alpha  114.29966
_cell_angle_beta   90.00000
_cell_angle_gamma  110.41806
_cell_volume       133.14310
_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 0.86497 0.72993 0.22976 1.00000
  Pm2 Pm 0.13503 0.27007 0.77024 1.00000
  Si1 Si 0.85026 0.70051 0.77568 1.00000
  Si2 Si 0.14974 0.29949 0.22432 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.62765 0.25531 0.43483 1.00000
  Pt3 Pt 0.37235 0.74469 0.56517 1.00000
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