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PuBe(PO4)2

Alexandria ALEX

Alex-ID: agm004879552 · Space group: P-3m1 (#164)

Basic Information

Formula
PuBe(PO4)2
Alex-ID
agm004879552
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
133.23
ų
Cell a
4.9825
Å
Cell b
4.9825
Å
Cell c
6.1970
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuBe(PO4)2
Pu
1.00 · 8.3%
Be
1.00 · 8.3%
P
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1501
eV/atom
Formation energy
-2.8537
eV/atom
Corrected total energy
-102.7874
eV
Raw total energy
-97.1691
eV

Electronic Structure

Indirect band gap
0.0180
eV
Direct band gap
0.0327
eV
DOS at Fermi level
7.4485
Total magnetisation
3.9991
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

Pu2P2O9 BeO Be(PO3)2

Computed at

2022-08-10 10:57:29.547635

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: agm004879552).

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 agm004879552
data_agm004879552
_cell_length_a     4.98254
_cell_length_b     4.98254
_cell_length_c     6.19701
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       133.23382
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
  P1 P 0.66667 0.33333 0.23962 1.00000
  P2 P 0.33333 0.66667 0.76038 1.00000
  O1 O 0.33333 0.66667 0.01109 1.00000
  O2 O 0.32568 0.16746 0.31223 1.00000
  O3 O 0.83254 0.15822 0.31223 1.00000
  O4 O 0.66667 0.33333 0.98891 1.00000
  O5 O 0.16746 0.84178 0.68777 1.00000
  O6 O 0.67432 0.83254 0.68777 1.00000
  O7 O 0.15822 0.32568 0.68777 1.00000
  O8 O 0.84178 0.67432 0.31223 1.00000
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