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Pu2MgCu2

Alexandria ALEX

Alex-ID: agm002161663 · Space group: P4/mbm (#127)

Basic Information

Formula
Pu2MgCu2
Alex-ID
agm002161663
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
214.57
ų
Cell a
4.4149
Å
Cell b
6.9714
Å
Cell c
6.9714
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2MgCu2
Mg
2.00 · 20.0%
Cu
4.00 · 40.0%
Pu
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1640
eV/atom
Formation energy
0.1025
eV/atom
Corrected total energy
-76.1319
eV
Raw total energy
-76.1319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.3223
Total magnetisation
24.3754
μB

Additional Information

Prototype ID

AB2C2_191_spg127

Decomposition

MgCu2 Pu

Computed at

2023-03-26 05:51:27.041925

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: agm002161663).

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 agm002161663
data_agm002161663
_cell_length_a     4.41492
_cell_length_b     6.97142
_cell_length_c     6.97142
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.56839
_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
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.87321 0.37321 1.00000
  Cu2 Cu 0.00000 0.62679 0.87321 1.00000
  Cu3 Cu 0.00000 0.12679 0.62679 1.00000
  Cu4 Cu 0.00000 0.37321 0.12679 1.00000
  Pu1 Pu 0.50000 0.33161 0.83161 1.00000
  Pu2 Pu 0.50000 0.16839 0.33161 1.00000
  Pu3 Pu 0.50000 0.83161 0.66839 1.00000
  Pu4 Pu 0.50000 0.66839 0.16839 1.00000
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