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Pm3Pu2ThSe6

Alexandria ALEX

Alex-ID: agm040628343 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Pu2ThSe6
Alex-ID
agm040628343
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.62
ų
Cell a
7.2258
Å
Cell b
7.2258
Å
Cell c
7.2628
Å
α angle
80.44
°
β angle
99.56
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Pu2ThSe6
Pm
3.00 · 25.0%
Pu
2.00 · 16.7%
Th
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-1.6927
eV/atom
Corrected total energy
-91.5941
eV
Raw total energy
-91.5940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
20.0016
Total magnetisation
11.5306
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

PuTh2Se3 Pm2PuSe3

Computed at

2025-02-06 13:34:39

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: agm040628343).

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 agm040628343
data_agm040628343
_cell_length_a     7.22581
_cell_length_b     7.22581
_cell_length_c     7.26279
_cell_angle_alpha  80.44192
_cell_angle_beta   99.55808
_cell_angle_gamma  59.96074
_cell_volume       309.61962
_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
  Pm1 Pm 0.16572 0.16572 0.00000 1.00000
  Pm2 Pm 0.83428 0.83428 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.33296 0.33296 0.50000 1.00000
  Pu2 Pu 0.66704 0.66704 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.41986 0.91736 0.74723 1.00000
  Se2 Se 0.25530 0.74470 0.25334 1.00000
  Se3 Se 0.58014 0.08264 0.25277 1.00000
  Se4 Se 0.08264 0.58014 0.74723 1.00000
  Se5 Se 0.74470 0.25530 0.74666 1.00000
  Se6 Se 0.91736 0.41986 0.25277 1.00000
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