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Pu4Mn3Sb8

Alexandria ALEX

Alex-ID: agm005708380 · Space group: P-4m2 (#115)

Basic Information

Formula
Pu4Mn3Sb8
Alex-ID
agm005708380
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
364.25
ų
Cell a
4.4241
Å
Cell b
4.4239
Å
Cell c
18.6113
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Mn3Sb8
Pu
4.00 · 26.7%
Mn
3.00 · 20.0%
Sb
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-0.3765
eV/atom
Corrected total energy
-123.4632
eV
Raw total energy
-123.4632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
37.5852
Total magnetisation
3.4177
μB

Additional Information

Prototype ID

A3B4C8_1_spg115

Decomposition

Mn PuSb2

Computed at

2023-06-30 00:21:39.125215

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: agm005708380).

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 agm005708380
data_agm005708380
_cell_length_a     4.42410
_cell_length_b     4.42385
_cell_length_c     18.61134
_cell_angle_alpha  90.00273
_cell_angle_beta   90.00868
_cell_angle_gamma  90.00444
_cell_volume       364.25328
_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 0.49985 0.99966 0.37988 1.00000
  Pu2 Pu 0.50069 0.00054 0.88573 1.00000
  Pu3 Pu 0.99940 0.49963 0.11428 1.00000
  Pu4 Pu 0.00007 0.50019 0.62012 1.00000
  Mn1 Mn 0.50015 0.50010 0.49999 1.00000
  Mn2 Mn 0.99954 0.00043 0.00002 1.00000
  Mn3 Mn 0.99975 0.99974 0.49999 1.00000
  Sb1 Sb 0.49955 0.99957 0.07187 1.00000
  Sb2 Sb 0.49985 0.00012 0.58374 1.00000
  Sb3 Sb 0.00006 0.49972 0.41626 1.00000
  Sb4 Sb 0.00083 0.50044 0.92811 1.00000
  Sb5 Sb 0.49918 0.49924 0.24649 1.00000
  Sb6 Sb 0.50097 0.50068 0.75352 1.00000
  Sb7 Sb 0.99912 0.99929 0.24677 1.00000
  Sb8 Sb 0.00098 0.00065 0.75323 1.00000
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