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Pu3BeP2

Alexandria ALEX

Alex-ID: agm005751890 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Pu3BeP2
Alex-ID
agm005751890
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
428.32
ų
Cell a
3.7203
Å
Cell b
10.1394
Å
Cell c
11.3548
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3BeP2
Pu
12.00 · 50.0%
Be
4.00 · 16.7%
P
8.00 · 33.3%

Energy & Stability

Energy above hull
0.1441
eV/atom
Formation energy
-0.6930
eV/atom
Corrected total energy
-246.7994
eV
Raw total energy
-246.7994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
69.2079
Total magnetisation
20.9757
μB

Additional Information

Prototype ID

AB2C3_315_spg62

Decomposition

Pu4P3 PuBe13 Pu

Computed at

2023-08-07 09:10:55.917255

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: agm005751890).

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 agm005751890
data_agm005751890
_cell_length_a     3.72030
_cell_length_b     10.13935
_cell_length_c     11.35476
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       428.31805
_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 0.25000 0.40087 0.05494 1.00000
  Pu2 Pu 0.75000 0.59913 0.94506 1.00000
  Pu3 Pu 0.75000 0.90087 0.44506 1.00000
  Pu4 Pu 0.25000 0.09913 0.55494 1.00000
  Pu5 Pu 0.25000 0.75269 0.19359 1.00000
  Pu6 Pu 0.75000 0.24731 0.80641 1.00000
  Pu7 Pu 0.75000 0.25269 0.30641 1.00000
  Pu8 Pu 0.25000 0.74731 0.69359 1.00000
  Pu9 Pu 0.25000 0.41436 0.37645 1.00000
  Pu10 Pu 0.75000 0.58564 0.62355 1.00000
  Pu11 Pu 0.75000 0.91436 0.12355 1.00000
  Pu12 Pu 0.25000 0.08564 0.87645 1.00000
  Be1 Be 0.25000 0.13508 0.13402 1.00000
  Be2 Be 0.75000 0.86492 0.86598 1.00000
  Be3 Be 0.75000 0.63508 0.36598 1.00000
  Be4 Be 0.25000 0.36492 0.63402 1.00000
  P1 P 0.25000 0.68944 0.44839 1.00000
  P2 P 0.75000 0.31056 0.55161 1.00000
  P3 P 0.75000 0.18944 0.05161 1.00000
  P4 P 0.25000 0.81056 0.94839 1.00000
  P5 P 0.25000 0.03151 0.29568 1.00000
  P6 P 0.75000 0.96849 0.70432 1.00000
  P7 P 0.75000 0.53151 0.20432 1.00000
  P8 P 0.25000 0.46849 0.79568 1.00000
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