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Ca(PuAu4)2

Alexandria ALEX

Alex-ID: agm005987147 · Space group: Immm (#71)

Basic Information

Formula
Ca(PuAu4)2
Alex-ID
agm005987147
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
244.11
ų
Cell a
5.2497
Å
Cell b
6.0329
Å
Cell c
8.6842
Å
α angle
110.35
°
β angle
107.62
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(PuAu4)2
Ca
1.00 · 9.1%
Pu
2.00 · 18.2%
Au
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-0.4696
eV/atom
Corrected total energy
-62.0506
eV
Raw total energy
-62.0506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
32.4401
Total magnetisation
10.7600
μB

Additional Information

Prototype ID

AB2C8_284_spg12

Decomposition

Ca14Au51 PuAu3 PuAu2

Computed at

2023-09-25 05:55:32

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: agm005987147).

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 agm005987147
data_agm005987147
_cell_length_a     5.24974
_cell_length_b     6.03294
_cell_length_c     8.68420
_cell_angle_alpha  110.34565
_cell_angle_beta   107.61623
_cell_angle_gamma  89.93754
_cell_volume       244.11365
_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
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.68391 0.68391 0.36782 1.00000
  Pu2 Pu 0.31609 0.31609 0.63218 1.00000
  Au1 Au 0.13471 0.36398 0.26736 1.00000
  Au2 Au 0.86735 0.09662 0.73264 1.00000
  Au3 Au 0.74910 0.49854 1.00000 1.00000
  Au4 Au 0.70078 0.20078 0.40156 1.00000
  Au5 Au 0.29922 0.79922 0.59844 1.00000
  Au6 Au 0.25090 0.50146 0.00000 1.00000
  Au7 Au 0.13265 0.90338 0.26736 1.00000
  Au8 Au 0.86529 0.63602 0.73264 1.00000
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