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Pr2Sb4IrPt3

Alexandria ALEX

Alex-ID: agm004518906 · Space group: P-4m2 (#115)

Basic Information

Formula
Pr2Sb4IrPt3
Alex-ID
agm004518906
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
229.61
ų
Cell a
4.6251
Å
Cell b
4.6251
Å
Cell c
10.7335
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sb4IrPt3
Pr
2.00 · 20.0%
Sb
4.00 · 40.0%
Ir
1.00 · 10.0%
Pt
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
-0.7327
eV/atom
Corrected total energy
-60.5096
eV
Raw total energy
-60.5096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

Sb2Ir Pr3Sb4Pt7 PrSbPt Pr2Pt7

Computed at

2022-06-22 16:35:54.689033

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: agm004518906).

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 agm004518906
data_agm004518906
_cell_length_a     4.62510
_cell_length_b     4.62510
_cell_length_c     10.73349
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.60616
_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 0.50000 0.00000 0.26797 1.00000
  Pr2 Pr 0.00000 0.50000 0.73203 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  Sb3 Sb 0.50000 0.00000 0.62735 1.00000
  Sb4 Sb 0.00000 0.50000 0.37265 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.86970 1.00000
  Pt3 Pt 0.00000 0.50000 0.13030 1.00000
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