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Pr2Al4Si2Pt3

Alexandria ALEX

Alex-ID: agm024123597 · Space group: Cmmm (#65)

Basic Information

Formula
Pr2Al4Si2Pt3
Alex-ID
agm024123597
Elements
4
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
213.33
ų
Cell a
12.1504
Å
Cell b
12.1504
Å
Cell c
4.2272
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Al4Si2Pt3
Pr
2.00 · 18.2%
Al
4.00 · 36.4%
Si
2.00 · 18.2%
Pt
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.9787
eV/atom
Corrected total energy
-64.4263
eV
Raw total energy
-64.4263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
7.2613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_10_spg65

Decomposition

PrAl5Pt3 Pr2Al16Pt9 Pr2Si3Pt

Computed at

2024-09-14 09:51:27.390886

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: agm024123597).

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 agm024123597
data_agm024123597
_cell_length_a     12.15043
_cell_length_b     12.15043
_cell_length_c     4.22724
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.01161
_cell_volume       213.32890
_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 0.32379 0.67621 0.50000 1.00000
  Pr2 Pr 0.67621 0.32379 0.50000 1.00000
  Al1 Al 0.06063 0.93937 0.50000 1.00000
  Al2 Al 0.93937 0.06063 0.50000 1.00000
  Al3 Al 0.43800 0.56200 0.00000 1.00000
  Al4 Al 0.56200 0.43800 0.00000 1.00000
  Si1 Si 0.22339 0.77661 0.00000 1.00000
  Si2 Si 0.77661 0.22339 0.00000 1.00000
  Pt1 Pt 0.12223 0.87777 0.00000 1.00000
  Pt2 Pt 0.87777 0.12223 0.00000 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
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