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Pu(BeAs)2

Alexandria ALEX

Alex-ID: agm002201235 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Pu(BeAs)2
Alex-ID
agm002201235
Elements
3
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
87.99
ų
Cell a
3.8716
Å
Cell b
3.8716
Å
Cell c
6.7783
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(BeAs)2
Be
2.00 · 40.0%
As
2.00 · 40.0%
Pu
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.4727
eV/atom
Corrected total energy
-33.4468
eV
Raw total energy
-33.4468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9048
Total magnetisation
5.9688
μB

Additional Information

Prototype ID

AB2C2_7_spg164

Decomposition

PuBe13 Be3As2 PuAs

Computed at

2018-06-25 17:00:41

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: agm002201235).

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 agm002201235
data_agm002201235
_cell_length_a     3.87159
_cell_length_b     3.87159
_cell_length_c     6.77831
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  60.00000
_cell_volume       87.98971
_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
  Be1 Be 0.66667 0.66667 0.63456 1.00000
  Be2 Be 0.33333 0.33333 0.36544 1.00000
  As1 As 0.66667 0.66667 0.28562 1.00000
  As2 As 0.33333 0.33333 0.71438 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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