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Pu4Mn3

Alexandria ALEX

Alex-ID: agm010156320 · Space group: C2/m (#12)

Basic Information

Formula
Pu4Mn3
Alex-ID
agm010156320
Elements
2
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.01
ų
Cell a
4.0832
Å
Cell b
6.2377
Å
Cell c
9.0793
Å
α angle
107.75
°
β angle
103.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Mn3
Pu
8.00 · 57.1%
Mn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1661
eV/atom
Formation energy
0.1661
eV/atom
Corrected total energy
-167.3474
eV
Raw total energy
-167.3474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
23.6225
Total magnetisation
1.2081
μB

Additional Information

Prototype ID

A3B4_403_spg2

Decomposition

Mn Pu

Computed at

2024-05-14 23:45:48.371759

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: agm010156320).

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 agm010156320
data_agm010156320
_cell_length_a     4.08317
_cell_length_b     6.23765
_cell_length_c     9.07927
_cell_angle_alpha  107.74848
_cell_angle_beta   102.99716
_cell_angle_gamma  89.99533
_cell_volume       214.00999
_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 0.17058 0.43448 0.84124 1.00000
  Pu2 Pu 0.82942 0.56552 0.15876 1.00000
  Pu3 Pu 0.41419 0.54025 0.32823 1.00000
  Pu4 Pu 0.93027 0.94980 0.36039 1.00000
  Pu5 Pu 0.44988 0.19524 0.39980 1.00000
  Pu6 Pu 0.55012 0.80476 0.60020 1.00000
  Pu7 Pu 0.06973 0.05020 0.63961 1.00000
  Pu8 Pu 0.58581 0.45975 0.67177 1.00000
  Mn1 Mn 0.74903 0.81022 0.99795 1.00000
  Mn2 Mn 0.25097 0.18978 0.00205 1.00000
  Mn3 Mn 0.31058 0.87912 0.12116 1.00000
  Mn4 Mn 0.84220 0.21222 0.18445 1.00000
  Mn5 Mn 0.15780 0.78778 0.81555 1.00000
  Mn6 Mn 0.68942 0.12088 0.87884 1.00000
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