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Pu3Th2Mn3

Alexandria ALEX

Alex-ID: agm009978124 · Space group: Pmmn (#59)

Basic Information

Formula
Pu3Th2Mn3
Alex-ID
agm009978124
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
355.01
ų
Cell a
14.0539
Å
Cell b
4.6283
Å
Cell c
5.4579
Å
α angle
90.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Th2Mn3
Pu
6.00 · 37.5%
Th
4.00 · 25.0%
Mn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2103
eV/atom
Formation energy
0.1771
eV/atom
Corrected total energy
-167.8651
eV
Raw total energy
-167.8651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
32.6184
Total magnetisation
31.4866
μB

Additional Information

Prototype ID

A2B3C3_200_spg2

Decomposition

Pu(ThMn)2 Pu Mn

Computed at

2024-03-07 06:51:55.731790

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: agm009978124).

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 agm009978124
data_agm009978124
_cell_length_a     14.05394
_cell_length_b     4.62828
_cell_length_c     5.45789
_cell_angle_alpha  90.00813
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       355.01157
_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 0.37916 0.74989 0.87423 1.00000
  Pu2 Pu 0.87916 0.25011 0.12577 1.00000
  Pu3 Pu 0.12084 0.74989 0.87423 1.00000
  Pu4 Pu 0.62084 0.25011 0.12577 1.00000
  Pu5 Pu 0.25000 0.24995 0.85025 1.00000
  Pu6 Pu 0.75000 0.75005 0.14975 1.00000
  Th1 Th 0.89793 0.75026 0.62561 1.00000
  Th2 Th 0.39793 0.24974 0.37439 1.00000
  Th3 Th 0.60207 0.75026 0.62561 1.00000
  Th4 Th 0.10207 0.24974 0.37439 1.00000
  Mn1 Mn 0.48510 0.25001 0.86976 1.00000
  Mn2 Mn 0.98510 0.74999 0.13024 1.00000
  Mn3 Mn 0.01490 0.25001 0.86976 1.00000
  Mn4 Mn 0.51490 0.74999 0.13024 1.00000
  Mn5 Mn 0.25000 0.74930 0.38205 1.00000
  Mn6 Mn 0.75000 0.25070 0.61795 1.00000
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