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Pu2Au7

Alexandria ALEX

Alex-ID: agm007780973 · Space group: Cmcm (#63)

Basic Information

Formula
Pu2Au7
Alex-ID
agm007780973
Elements
2
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
374.95
ų
Cell a
5.5093
Å
Cell b
5.5093
Å
Cell c
14.1828
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Au7
Pu
4.00 · 22.2%
Au
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3401
eV/atom
Corrected total energy
-109.3322
eV
Raw total energy
-109.3322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
65.1312
Total magnetisation
22.6911
μB

Additional Information

Prototype ID

A2B7_11_spg12

Decomposition

PuAu4 PuAu2

Computed at

2025-01-20 13:11:22

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: agm007780973).

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 agm007780973
data_agm007780973
_cell_length_a     5.50930
_cell_length_b     5.50930
_cell_length_c     14.18283
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.42647
_cell_volume       374.94526
_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 0.68939 0.68939 0.61619 1.00000
  Pu2 Pu 0.31061 0.31061 0.11619 1.00000
  Pu3 Pu 0.68939 0.68939 0.88381 1.00000
  Pu4 Pu 0.31061 0.31061 0.38381 1.00000
  Au1 Au 0.34765 0.03365 0.57231 1.00000
  Au2 Au 0.65235 0.96635 0.07231 1.00000
  Au3 Au 0.03365 0.34765 0.92769 1.00000
  Au4 Au 0.96635 0.65235 0.42769 1.00000
  Au5 Au 0.65235 0.96635 0.42769 1.00000
  Au6 Au 0.34765 0.03365 0.92769 1.00000
  Au7 Au 0.96635 0.65235 0.07231 1.00000
  Au8 Au 0.03365 0.34765 0.57231 1.00000
  Au9 Au 0.18474 0.68127 0.75000 1.00000
  Au10 Au 0.81526 0.31873 0.25000 1.00000
  Au11 Au 0.68127 0.18474 0.75000 1.00000
  Au12 Au 0.31873 0.81526 0.25000 1.00000
  Au13 Au 0.17784 0.17784 0.75000 1.00000
  Au14 Au 0.82216 0.82216 0.25000 1.00000
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