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PuMg2(ZnAu)2

Alexandria ALEX

Alex-ID: agm004552012 · Space group: R-3m (#166)

Basic Information

Formula
PuMg2(ZnAu)2
Alex-ID
agm004552012
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
143.73
ų
Cell a
4.5604
Å
Cell b
4.5604
Å
Cell c
8.4030
Å
α angle
74.26
°
β angle
74.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMg2(ZnAu)2
Pu
1.00 · 14.3%
Mg
2.00 · 28.6%
Zn
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
-0.3394
eV/atom
Corrected total energy
-29.0083
eV
Raw total energy
-29.0083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8850
Total magnetisation
5.8321
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

PuZn2 MgAu

Computed at

2022-06-22 07:26:14.379703

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: agm004552012).

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 agm004552012
data_agm004552012
_cell_length_a     4.56042
_cell_length_b     4.56042
_cell_length_c     8.40305
_cell_angle_alpha  74.25509
_cell_angle_beta   74.25509
_cell_angle_gamma  60.00000
_cell_volume       143.72669
_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
  Mg1 Mg 0.13366 0.13366 0.59903 1.00000
  Mg2 Mg 0.86634 0.86634 0.40097 1.00000
  Zn1 Zn 0.59082 0.59082 0.22753 1.00000
  Zn2 Zn 0.40918 0.40918 0.77247 1.00000
  Au1 Au 0.74909 0.74909 0.75272 1.00000
  Au2 Au 0.25091 0.25091 0.24728 1.00000
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