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Pr2Ga8Si2Pt5

Alexandria ALEX

Alex-ID: agm009245339 · Space group: Cmmm (#65)

Basic Information

Formula
Pr2Ga8Si2Pt5
Alex-ID
agm009245339
Elements
4
Sites
17
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
324.51
ų
Cell a
17.5938
Å
Cell b
17.5938
Å
Cell c
4.3230
Å
α angle
90.00
°
β angle
90.00
°
γ angle
165.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ga8Si2Pt5
Pr
2.00 · 11.8%
Ga
8.00 · 47.1%
Si
2.00 · 11.8%
Pt
5.00 · 29.4%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.7425
eV/atom
Corrected total energy
-87.7111
eV
Raw total energy
-87.7111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
9.2308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5D8_8_spg65

Decomposition

Pr2Si5Pt3 Pr4(Ga8Pt3)3 Pr(SiPt)2 Ga2Pt

Computed at

2024-04-24 01:22:35.644236

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: agm009245339).

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 agm009245339
data_agm009245339
_cell_length_a     17.59384
_cell_length_b     17.59384
_cell_length_c     4.32302
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  165.96574
_cell_volume       324.50651
_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 0.69918 0.30082 0.50000 1.00000
  Pr2 Pr 0.30082 0.69918 0.50000 1.00000
  Ga1 Ga 0.62527 0.37473 0.00000 1.00000
  Ga2 Ga 0.37473 0.62527 0.00000 1.00000
  Ga3 Ga 0.87426 0.12574 0.50000 1.00000
  Ga4 Ga 0.12574 0.87426 0.50000 1.00000
  Ga5 Ga 0.95794 0.04206 0.50000 1.00000
  Ga6 Ga 0.04206 0.95794 0.50000 1.00000
  Ga7 Ga 0.54210 0.45790 0.00000 1.00000
  Ga8 Ga 0.45790 0.54210 0.00000 1.00000
  Si1 Si 0.76699 0.23301 0.00000 1.00000
  Si2 Si 0.23301 0.76699 0.00000 1.00000
  Pt1 Pt 0.83438 0.16562 0.00000 1.00000
  Pt2 Pt 0.16562 0.83438 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
  Pt4 Pt 0.58383 0.41617 0.50000 1.00000
  Pt5 Pt 0.41617 0.58383 0.50000 1.00000
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