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Sr4Pu4Mn3

Alexandria ALEX

Alex-ID: agm009235124 · Space group: P-1 (#2)

Basic Information

Formula
Sr4Pu4Mn3
Alex-ID
agm009235124
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
345.11
ų
Cell a
4.2737
Å
Cell b
6.7809
Å
Cell c
12.0642
Å
α angle
83.52
°
β angle
96.42
°
γ angle
89.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Pu4Mn3
Sr
4.00 · 36.4%
Pu
4.00 · 36.4%
Mn
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2803
eV/atom
Formation energy
0.2803
eV/atom
Corrected total energy
-88.5107
eV
Raw total energy
-88.5107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
31.9671
Total magnetisation
-7.7935
μB

Additional Information

Prototype ID

A3B4C4_46_spg6

Decomposition

Sr Pu Mn

Computed at

2024-03-17 19:35:09.402618

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: agm009235124).

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 agm009235124
data_agm009235124
_cell_length_a     4.27366
_cell_length_b     6.78094
_cell_length_c     12.06421
_cell_angle_alpha  83.52177
_cell_angle_beta   96.41965
_cell_angle_gamma  89.38629
_cell_volume       345.10709
_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
  Sr1 Sr 0.46251 0.27609 0.38059 1.00000
  Sr2 Sr 0.53749 0.72391 0.61941 1.00000
  Sr3 Sr 0.06323 0.20840 0.70086 1.00000
  Sr4 Sr 0.93677 0.79160 0.29914 1.00000
  Pu1 Pu 0.44088 0.11817 0.10503 1.00000
  Pu2 Pu 0.70541 0.41520 0.91543 1.00000
  Pu3 Pu 0.29459 0.58480 0.08457 1.00000
  Pu4 Pu 0.55912 0.88183 0.89497 1.00000
  Mn1 Mn 0.88723 0.24226 0.15759 1.00000
  Mn2 Mn 0.11277 0.75774 0.84241 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
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