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Pu2Be4Pt5

Alexandria ALEX

Alex-ID: agm005665897 · Space group: Fmmm (#69)

Basic Information

Formula
Pu2Be4Pt5
Alex-ID
agm005665897
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
175.25
ų
Cell a
5.5384
Å
Cell b
5.5018
Å
Cell c
7.2091
Å
α angle
78.85
°
β angle
67.41
°
γ angle
59.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Be4Pt5
Pu
2.00 · 18.2%
Be
4.00 · 36.4%
Pt
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.6952
eV/atom
Corrected total energy
-81.6560
eV
Raw total energy
-81.6560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
28.9425
Total magnetisation
11.0115
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Be2Pt PuBe2Pt3 PuPt

Computed at

2023-06-21 10:17:31.819087

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: agm005665897).

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 agm005665897
data_agm005665897
_cell_length_a     5.53845
_cell_length_b     5.50182
_cell_length_c     7.20907
_cell_angle_alpha  78.85201
_cell_angle_beta   67.41023
_cell_angle_gamma  59.77952
_cell_volume       175.25394
_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 0.86911 0.00000 0.26178 1.00000
  Pu2 Pu 0.13089 1.00000 0.73822 1.00000
  Be1 Be 0.47644 0.30919 0.73793 1.00000
  Be2 Be 0.52356 0.69081 0.26207 1.00000
  Be3 Be 0.21437 0.30919 0.26207 1.00000
  Be4 Be 0.78563 0.69081 0.73793 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
  Pt4 Pt 0.25000 0.50000 0.50000 1.00000
  Pt5 Pt 0.75000 0.50000 0.50000 1.00000
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