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Pu8Mn3PtPb3

Alexandria ALEX

Alex-ID: agm045485652 · Space group: P4/mmm (#123)

Basic Information

Formula
Pu8Mn3PtPb3
Alex-ID
agm045485652
Elements
4
Sites
15
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
364.75
ų
Cell a
6.4981
Å
Cell b
6.4983
Å
Cell c
8.6380
Å
α angle
89.99
°
β angle
89.99
°
γ angle
89.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu8Mn3PtPb3
Pu
8.00 · 53.3%
Mn
3.00 · 20.0%
Pt
1.00 · 6.7%
Pb
3.00 · 20.0%

Energy & Stability

Energy above hull
0.1185
eV/atom
Formation energy
-0.0608
eV/atom
Corrected total energy
-160.2887
eV
Raw total energy
-160.2887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
46.6219
Total magnetisation
36.2033
μB

Additional Information

Prototype ID

AB3C3D8_30_spg123

Decomposition

Pu2Mn3Pt Pu PuPb

Computed at

2024-09-05 02:14:57.049350

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: agm045485652).

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 agm045485652
data_agm045485652
_cell_length_a     6.49812
_cell_length_b     6.49828
_cell_length_c     8.63804
_cell_angle_alpha  89.99201
_cell_angle_beta   89.99201
_cell_angle_gamma  89.64158
_cell_volume       364.74831
_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 0.74850 0.74851 0.71245 1.00000
  Pu2 Pu 0.25150 0.25149 0.28755 1.00000
  Pu3 Pu 0.25152 0.25151 0.71244 1.00000
  Pu4 Pu 0.74848 0.74849 0.28756 1.00000
  Pu5 Pu 0.74726 0.25273 0.71294 1.00000
  Pu6 Pu 0.25274 0.74727 0.28706 1.00000
  Pu7 Pu 0.25274 0.74726 0.71294 1.00000
  Pu8 Pu 0.74726 0.25274 0.28706 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.00000 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
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