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Pu7Mg2

Alexandria ALEX

Alex-ID: agm007803205 · Space group: P-31m (#162)

Basic Information

Formula
Pu7Mg2
Alex-ID
agm007803205
Elements
2
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
235.79
ų
Cell a
5.7271
Å
Cell b
5.7271
Å
Cell c
8.3010
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu7Mg2
Pu
7.00 · 77.8%
Mg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2877
eV/atom
Formation energy
0.2877
eV/atom
Corrected total energy
-100.9236
eV
Raw total energy
-100.9236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
45.7243
Total magnetisation
40.3998
μB

Additional Information

Prototype ID

A2B7_2_spg162

Decomposition

Mg Pu

Computed at

2024-05-29 18:07:22.107464

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: agm007803205).

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 agm007803205
data_agm007803205
_cell_length_a     5.72708
_cell_length_b     5.72708
_cell_length_c     8.30101
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       235.79117
_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
  Pu2 Pu 0.66544 0.00000 0.33180 1.00000
  Pu3 Pu 0.00000 0.66544 0.33180 1.00000
  Pu4 Pu 0.33456 0.33456 0.33180 1.00000
  Pu5 Pu 0.00000 0.33456 0.66820 1.00000
  Pu6 Pu 0.33456 0.00000 0.66820 1.00000
  Pu7 Pu 0.66544 0.66544 0.66820 1.00000
  Mg1 Mg 0.33333 0.66667 0.00000 1.00000
  Mg2 Mg 0.66667 0.33333 0.00000 1.00000
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