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Pu2Mn3In2

Alexandria ALEX

Alex-ID: agm009129707 · Space group: R-3m (#166)

Basic Information

Formula
Pu2Mn3In2
Alex-ID
agm009129707
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
138.62
ų
Cell a
7.6523
Å
Cell b
7.6523
Å
Cell c
7.6523
Å
α angle
36.02
°
β angle
36.02
°
γ angle
36.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Mn3In2
Pu
2.00 · 28.6%
Mn
3.00 · 42.9%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2337
eV/atom
Formation energy
0.1393
eV/atom
Corrected total energy
-60.7368
eV
Raw total energy
-60.7368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
12.2651
Total magnetisation
-1.6770
μB

Additional Information

Prototype ID

A2B2C3_207_spg12

Decomposition

Mn PuIn

Computed at

2024-07-10 16:56:08.042364

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: agm009129707).

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 agm009129707
data_agm009129707
_cell_length_a     7.65227
_cell_length_b     7.65227
_cell_length_c     7.65227
_cell_angle_alpha  36.02137
_cell_angle_beta   36.02137
_cell_angle_gamma  36.02137
_cell_volume       138.61642
_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 0.86588 0.86588 0.86588 1.00000
  Pu2 Pu 0.13412 0.13412 0.13412 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.73255 0.73255 0.73255 1.00000
  Mn3 Mn 0.26745 0.26745 0.26745 1.00000
  In1 In 0.60454 0.60454 0.60454 1.00000
  In2 In 0.39546 0.39546 0.39546 1.00000
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