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Pu2BePt6

Alexandria ALEX

Alex-ID: agm005751937 · Space group: C2/m (#12)

Basic Information

Formula
Pu2BePt6
Alex-ID
agm005751937
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.47
ų
Cell a
5.5916
Å
Cell b
5.5547
Å
Cell c
6.1123
Å
α angle
78.31
°
β angle
90.00
°
γ angle
120.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2BePt6
Pu
2.00 · 22.2%
Be
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-0.7032
eV/atom
Corrected total energy
-75.2471
eV
Raw total energy
-75.2471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
20.5059
Total magnetisation
9.5486
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

Be5Pt6 PuPt3 PuPt2

Computed at

2023-07-06 11:51:04.418282

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: agm005751937).

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 agm005751937
data_agm005751937
_cell_length_a     5.59157
_cell_length_b     5.55474
_cell_length_c     6.11229
_cell_angle_alpha  78.31058
_cell_angle_beta   90.00009
_cell_angle_gamma  120.21963
_cell_volume       159.47336
_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 0.64599 0.29198 0.13613 1.00000
  Pu2 Pu 0.35401 0.70802 0.86387 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.87679 0.25870 0.69516 1.00000
  Pt2 Pt 0.87797 0.75593 0.70517 1.00000
  Pt3 Pt 0.38191 0.25870 0.69516 1.00000
  Pt4 Pt 0.12321 0.74130 0.30484 1.00000
  Pt5 Pt 0.12203 0.24407 0.29483 1.00000
  Pt6 Pt 0.61809 0.74130 0.30484 1.00000
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