Navigation

HEAS Data Platform · Materials Science Database

PuBe(ZnAu2)2

Alexandria ALEX

Alex-ID: agm004802153 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PuBe(ZnAu2)2
Alex-ID
agm004802153
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
144.72
ų
Cell a
4.4765
Å
Cell b
4.4765
Å
Cell c
8.7307
Å
α angle
75.15
°
β angle
75.15
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuBe(ZnAu2)2
Pu
1.00 · 12.5%
Be
1.00 · 12.5%
Zn
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-0.2215
eV/atom
Corrected total energy
-35.4957
eV
Raw total energy
-35.4957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0060
Total magnetisation
5.5431
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Pu(ZnAu2)2 Zn2Au Be5Au PuBe13

Computed at

2022-07-17 23:29:52.966073

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: agm004802153).

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 agm004802153
data_agm004802153
_cell_length_a     4.47647
_cell_length_b     4.47647
_cell_length_c     8.73069
_cell_angle_alpha  75.14557
_cell_angle_beta   75.14557
_cell_angle_gamma  60.00000
_cell_volume       144.72234
_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 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.75272 0.75272 0.74183 1.00000
  Zn2 Zn 0.24728 0.24728 0.25817 1.00000
  Au1 Au 0.40288 0.40288 0.79137 1.00000
  Au2 Au 0.86377 0.86377 0.40869 1.00000
  Au3 Au 0.13623 0.13623 0.59131 1.00000
  Au4 Au 0.59712 0.59712 0.20863 1.00000
Get direct link