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Pm8SiPt2

Alexandria ALEX

Alex-ID: agm006010703 · Space group: Cm (#8)

Basic Information

Formula
Pm8SiPt2
Alex-ID
agm006010703
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
330.75
ų
Cell a
6.3553
Å
Cell b
7.7526
Å
Cell c
7.7526
Å
α angle
113.03
°
β angle
100.77
°
γ angle
100.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8SiPt2
Pm
8.00 · 72.7%
Si
1.00 · 9.1%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1581
eV/atom
Formation energy
-0.4471
eV/atom
Corrected total energy
-60.5218
eV
Raw total energy
-60.5218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
12.2298
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

Pm3Pt Pm3Si2 Pm

Computed at

2023-09-30 03:12:59

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: agm006010703).

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 agm006010703
data_agm006010703
_cell_length_a     6.35532
_cell_length_b     7.75257
_cell_length_c     7.75257
_cell_angle_alpha  113.02900
_cell_angle_beta   100.77099
_cell_angle_gamma  100.77098
_cell_volume       330.74874
_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 0.58390 0.33953 0.07972 1.00000
  Pm2 Pm 0.58390 0.07972 0.33953 1.00000
  Pm3 Pm 0.17692 0.36540 0.36540 1.00000
  Pm4 Pm 0.97809 0.21424 0.78616 1.00000
  Pm5 Pm 0.97809 0.78616 0.21424 1.00000
  Pm6 Pm 0.80582 0.65317 0.65317 1.00000
  Pm7 Pm 0.36350 0.92253 0.65848 1.00000
  Pm8 Pm 0.36350 0.65848 0.92253 1.00000
  Si1 Si 0.18111 0.00654 0.00654 1.00000
  Pt1 Pt 0.49242 0.68831 0.31986 1.00000
  Pt2 Pt 0.49242 0.31986 0.68831 1.00000
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