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Pu2Be3AgAu12

Alexandria ALEX

Alex-ID: agm004501469 · Space group: R-3m (#166)

Basic Information

Formula
Pu2Be3AgAu12
Alex-ID
agm004501469
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
371.30
ų
Cell a
7.7509
Å
Cell b
7.7509
Å
Cell c
7.7509
Å
α angle
65.89
°
β angle
65.89
°
γ angle
65.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Be3AgAu12
Pu
2.00 · 11.1%
Be
3.00 · 16.7%
Ag
1.00 · 5.6%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2321
eV/atom
Formation energy
-0.0046
eV/atom
Corrected total energy
-82.1040
eV
Raw total energy
-82.1040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.8804
Total magnetisation
11.3828
μB

Additional Information

Prototype ID

AB2C3D12_101_spg166

Decomposition

AgAu6 Be3Au5 BeAgAu2 PuAu2

Computed at

2022-06-19 01:06:32.514038

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: agm004501469).

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 agm004501469
data_agm004501469
_cell_length_a     7.75093
_cell_length_b     7.75093
_cell_length_c     7.75093
_cell_angle_alpha  65.89297
_cell_angle_beta   65.89297
_cell_angle_gamma  65.89297
_cell_volume       371.29823
_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 0.59374 0.59374 0.59374 1.00000
  Pu2 Pu 0.40626 0.40626 0.40626 1.00000
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.50000 0.00000 1.00000
  Be3 Be 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.33320 0.33320 0.90014 1.00000
  Au2 Au 0.85953 0.85953 0.39739 1.00000
  Au3 Au 0.39739 0.85953 0.85953 1.00000
  Au4 Au 0.90014 0.33320 0.33320 1.00000
  Au5 Au 0.85953 0.39739 0.85953 1.00000
  Au6 Au 0.33320 0.90014 0.33320 1.00000
  Au7 Au 0.66680 0.66680 0.09986 1.00000
  Au8 Au 0.14047 0.14047 0.60261 1.00000
  Au9 Au 0.60261 0.14047 0.14047 1.00000
  Au10 Au 0.09986 0.66680 0.66680 1.00000
  Au11 Au 0.14047 0.60261 0.14047 1.00000
  Au12 Au 0.66680 0.09986 0.66680 1.00000
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