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PuBi2Pt

Alexandria ALEX

Alex-ID: agm005725858 · Space group: I4/mmm (#139)

Basic Information

Formula
PuBi2Pt
Alex-ID
agm005725858
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
206.39
ų
Cell a
4.7624
Å
Cell b
4.7624
Å
Cell c
9.7031
Å
α angle
104.21
°
β angle
104.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuBi2Pt
Pu
2.00 · 25.0%
Bi
4.00 · 50.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.3792
eV/atom
Corrected total energy
-59.3971
eV
Raw total energy
-59.3971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
27.0185
Total magnetisation
10.6410
μB

Additional Information

Prototype ID

ABC2_52_spg139

Decomposition

PuBiPt Bi

Computed at

2023-07-13 08:32:10.785072

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: agm005725858).

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 agm005725858
data_agm005725858
_cell_length_a     4.76238
_cell_length_b     4.76236
_cell_length_c     9.70309
_cell_angle_alpha  104.20573
_cell_angle_beta   104.20580
_cell_angle_gamma  90.00000
_cell_volume       206.38930
_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
  Pu1 Pu 0.13578 0.13578 0.27156 1.00000
  Pu2 Pu 0.86422 0.86422 0.72844 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.00000 1.00000
  Bi3 Bi 0.34010 0.34010 0.68019 1.00000
  Bi4 Bi 0.65990 0.65990 0.31981 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
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