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Pr4BiPt2

Alexandria ALEX

Alex-ID: agm003458027 · Space group: Fdd2 (#43)

Basic Information

Formula
Pr4BiPt2
Alex-ID
agm003458027
Elements
3
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
414.53
ų
Cell a
8.2711
Å
Cell b
8.2711
Å
Cell c
8.0108
Å
α angle
108.32
°
β angle
108.32
°
γ angle
113.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4BiPt2
Pr
8.00 · 57.1%
Bi
2.00 · 14.3%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1142
eV/atom
Formation energy
-0.8191
eV/atom
Corrected total energy
-81.8535
eV
Raw total energy
-81.8535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
13.2696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1137_spg122

Decomposition

Pr7Pt3 Pr5Bi3 PrPt

Computed at

2022-03-01 03:12:29.203324

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: agm003458027).

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 agm003458027
data_agm003458027
_cell_length_a     8.27111
_cell_length_b     8.27106
_cell_length_c     8.01081
_cell_angle_alpha  108.31917
_cell_angle_beta   108.31900
_cell_angle_gamma  113.02529
_cell_volume       414.53036
_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 0.83771 0.24825 0.23645 1.00000
  Pr2 Pr 0.28574 0.50371 0.13357 1.00000
  Pr3 Pr 0.01178 0.60126 0.76355 1.00000
  Pr4 Pr 0.75370 0.03568 0.63354 1.00000
  Pr5 Pr 0.40218 0.12017 0.36648 1.00000
  Pr6 Pr 0.37008 0.15212 0.86640 1.00000
  Pr7 Pr 0.49824 0.58778 0.73652 1.00000
  Pr8 Pr 0.85131 0.76178 0.26353 1.00000
  Bi1 Bi 0.24778 0.74779 0.49998 1.00000
  Bi2 Bi 0.99781 0.99779 0.00001 1.00000
  Pt1 Pt 0.73179 0.38583 0.87082 1.00000
  Pt2 Pt 0.51502 0.86101 0.12918 1.00000
  Pt3 Pt 0.63590 0.48187 0.37092 1.00000
  Pt4 Pt 0.11094 0.26497 0.62907 1.00000
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