Navigation

HEAS Data Platform · Materials Science Database

PuBeAs2

Alexandria ALEX

Alex-ID: agm078400732 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
PuBeAs2
Alex-ID
agm078400732
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
146.43
ų
Cell a
9.7321
Å
Cell b
9.7321
Å
Cell c
9.7321
Å
α angle
156.50
°
β angle
156.50
°
γ angle
33.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuBeAs2
Pu
2.00 · 25.0%
Be
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-0.5594
eV/atom
Corrected total energy
-59.1895
eV
Raw total energy
-59.1894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4404
Total magnetisation
10.7504
μB

Additional Information

Prototype ID

ABC2_6387_spg1

Decomposition

Pu2BeAs4 Be3As2 PuAs

Computed at

2025-03-10 15:35:49

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: agm078400732).

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 agm078400732
data_agm078400732
_cell_length_a     9.73213
_cell_length_b     9.73213
_cell_length_c     9.73213
_cell_angle_alpha  156.49928
_cell_angle_beta   156.49928
_cell_angle_gamma  33.47670
_cell_volume       146.43384
_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 0.38387 0.38387 0.00000 1.00000
  Pu2 Pu 0.61613 0.61613 0.00000 1.00000
  Be1 Be 0.75000 0.25000 0.50000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  As1 As 0.18012 0.18012 0.00000 1.00000
  As2 As 0.81988 0.81988 0.00000 1.00000
  As3 As 0.50000 0.00000 0.50000 1.00000
  As4 As 0.00000 0.50000 0.50000 1.00000
Get direct link