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Pu2ThMn3

Alexandria ALEX

Alex-ID: agm005705019 · Space group: P-1 (#2)

Basic Information

Formula
Pu2ThMn3
Alex-ID
agm005705019
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
232.24
ų
Cell a
4.3363
Å
Cell b
6.9488
Å
Cell c
8.1906
Å
α angle
107.08
°
β angle
99.94
°
γ angle
88.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2ThMn3
Pu
4.00 · 33.3%
Th
2.00 · 16.7%
Mn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1582
eV/atom
Formation energy
0.1361
eV/atom
Corrected total energy
-125.5572
eV
Raw total energy
-125.5572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
17.9775
Total magnetisation
8.8486
μB

Additional Information

Prototype ID

AB2C3_2621_spg2

Decomposition

Pu(ThMn)2 Pu Mn

Computed at

2023-08-22 22:28:07.383523

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: agm005705019).

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 agm005705019
data_agm005705019
_cell_length_a     4.33629
_cell_length_b     6.94880
_cell_length_c     8.19059
_cell_angle_alpha  107.08317
_cell_angle_beta   99.94088
_cell_angle_gamma  88.86003
_cell_volume       232.24365
_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 0.61268 0.78141 0.36711 1.00000
  Pu2 Pu 0.00481 0.86060 0.13452 1.00000
  Pu3 Pu 0.99519 0.13940 0.86548 1.00000
  Pu4 Pu 0.38732 0.21859 0.63289 1.00000
  Th1 Th 0.20767 0.39684 0.29367 1.00000
  Th2 Th 0.79233 0.60316 0.70633 1.00000
  Mn1 Mn 0.71646 0.38944 0.00121 1.00000
  Mn2 Mn 0.86675 0.17119 0.48187 1.00000
  Mn3 Mn 0.28354 0.61056 0.99879 1.00000
  Mn4 Mn 0.63036 0.09840 0.15110 1.00000
  Mn5 Mn 0.36964 0.90160 0.84890 1.00000
  Mn6 Mn 0.13325 0.82881 0.51813 1.00000
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