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Pu4MnSb12

Alexandria ALEX

Alex-ID: agm099653573 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pu4MnSb12
Alex-ID
agm099653573
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
447.32
ų
Cell a
9.3785
Å
Cell b
9.3785
Å
Cell c
5.0857
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4MnSb12
Pu
4.00 · 23.5%
Mn
1.00 · 5.9%
Sb
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1424
eV/atom
Formation energy
-0.2342
eV/atom
Corrected total energy
-119.9468
eV
Raw total energy
-119.9468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
38.6385
Total magnetisation
24.4102
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

MnSb Sb PuSb2

Computed at

2025-04-16 10:49:12

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: agm099653573).

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 agm099653573
data_agm099653573
_cell_length_a     9.37854
_cell_length_b     9.37854
_cell_length_c     5.08570
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       447.32298
_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 0.24621 0.24621 0.00000 1.00000
  Pu2 Pu 0.75379 0.24621 0.00000 1.00000
  Pu3 Pu 0.24621 0.75379 0.00000 1.00000
  Pu4 Pu 0.75379 0.75379 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.21775 0.50000 1.00000
  Sb2 Sb 0.00000 0.23569 0.50000 1.00000
  Sb3 Sb 0.50000 0.78225 0.50000 1.00000
  Sb4 Sb 0.00000 0.76431 0.50000 1.00000
  Sb5 Sb 0.21775 0.50000 0.50000 1.00000
  Sb6 Sb 0.78225 0.50000 0.50000 1.00000
  Sb7 Sb 0.23569 0.00000 0.50000 1.00000
  Sb8 Sb 0.76431 0.00000 0.50000 1.00000
  Sb9 Sb 0.50000 0.50000 0.00000 1.00000
  Sb10 Sb 0.00000 0.50000 0.00000 1.00000
  Sb11 Sb 0.50000 0.00000 0.00000 1.00000
  Sb12 Sb 0.00000 0.00000 0.00000 1.00000
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