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Sr2Pu3Mn2

Alexandria ALEX

Alex-ID: agm010106148 · Space group: Immm (#71)

Basic Information

Formula
Sr2Pu3Mn2
Alex-ID
agm010106148
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
207.21
ų
Cell a
5.5839
Å
Cell b
4.1939
Å
Cell c
9.5084
Å
α angle
77.35
°
β angle
72.93
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Pu3Mn2
Sr
2.00 · 28.6%
Pu
3.00 · 42.9%
Mn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2152
eV/atom
Formation energy
0.2152
eV/atom
Corrected total energy
-63.2074
eV
Raw total energy
-63.2074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
18.8851
Total magnetisation
13.5700
μB

Additional Information

Prototype ID

A2B2C3_419_spg12

Decomposition

Sr Pu Mn

Computed at

2024-03-10 23:36:55.055942

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: agm010106148).

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 agm010106148
data_agm010106148
_cell_length_a     5.58394
_cell_length_b     4.19392
_cell_length_c     9.50838
_cell_angle_alpha  77.35447
_cell_angle_beta   72.93032
_cell_angle_gamma  89.98336
_cell_volume       207.21127
_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 0.67762 0.17638 0.14436 1.00000
  Sr2 Sr 0.32238 0.82362 0.85564 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.08956 0.58831 0.32052 1.00000
  Pu3 Pu 0.91044 0.41169 0.67948 1.00000
  Mn1 Mn 0.75331 0.99999 0.50017 1.00000
  Mn2 Mn 0.24669 0.00001 0.49983 1.00000
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