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Pr8SiPt2

Alexandria ALEX

Alex-ID: agm006010692 · Space group: Cm (#8)

Basic Information

Formula
Pr8SiPt2
Alex-ID
agm006010692
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
346.09
ų
Cell a
6.5332
Å
Cell b
7.8815
Å
Cell c
7.8815
Å
α angle
113.47
°
β angle
101.66
°
γ angle
101.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8SiPt2
Pr
8.00 · 72.7%
Si
1.00 · 9.1%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1556
eV/atom
Formation energy
-0.4146
eV/atom
Corrected total energy
-60.4313
eV
Raw total energy
-60.4313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
12.8253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

Pr3Si2 Pr7Pt3 Pr

Computed at

2023-09-30 03:17:28

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: agm006010692).

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 agm006010692
data_agm006010692
_cell_length_a     6.53323
_cell_length_b     7.88149
_cell_length_c     7.88149
_cell_angle_alpha  113.46761
_cell_angle_beta   101.65528
_cell_angle_gamma  101.65530
_cell_volume       346.09465
_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
  Pr1 Pr 0.59073 0.34665 0.08442 1.00000
  Pr2 Pr 0.59073 0.08442 0.34665 1.00000
  Pr3 Pr 0.17705 0.36139 0.36139 1.00000
  Pr4 Pr 0.97547 0.20612 0.79460 1.00000
  Pr5 Pr 0.97547 0.79460 0.20612 1.00000
  Pr6 Pr 0.80170 0.65459 0.65459 1.00000
  Pr7 Pr 0.35888 0.91937 0.65229 1.00000
  Pr8 Pr 0.35888 0.65229 0.91937 1.00000
  Si1 Si 0.19248 0.00676 0.00676 1.00000
  Pt1 Pt 0.48913 0.68836 0.31939 1.00000
  Pt2 Pt 0.48913 0.31939 0.68836 1.00000
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