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PmPu(BeSi)2

Alexandria ALEX

Alex-ID: agm047952819 · Space group: P-3m1 (#164)

Basic Information

Formula
PmPu(BeSi)2
Alex-ID
agm047952819
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
109.36
ų
Cell a
3.8960
Å
Cell b
3.8960
Å
Cell c
8.3197
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPu(BeSi)2
Pm
1.00 · 16.7%
Pu
1.00 · 16.7%
Be
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.4657
eV/atom
Corrected total energy
-40.1750
eV
Raw total energy
-40.1750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
10.9428
Total magnetisation
5.4959
μB

Additional Information

Prototype ID

ABC2D2_523_spg12

Decomposition

Pu3(BeSi2)2 Pu5Si3 PuBe13 Pm3(BeSi2)2

Computed at

2025-04-14 23:34:14

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: agm047952819).

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 agm047952819
data_agm047952819
_cell_length_a     3.89596
_cell_length_b     3.89596
_cell_length_c     8.31966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       109.36186
_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
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.33333 0.66667 0.24313 1.00000
  Be2 Be 0.66667 0.33333 0.75687 1.00000
  Si1 Si 0.33333 0.66667 0.75622 1.00000
  Si2 Si 0.66667 0.33333 0.24378 1.00000
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