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SmPu3(ThP3)2

Alexandria ALEX

Alex-ID: agm004621201 · Space group: C2/m (#12)

Basic Information

Formula
SmPu3(ThP3)2
Alex-ID
agm004621201
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.24
ų
Cell a
4.0874
Å
Cell b
8.1043
Å
Cell c
9.0948
Å
α angle
102.49
°
β angle
102.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPu3(ThP3)2
Sm
1.00 · 8.3%
Pu
3.00 · 25.0%
Th
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-1.3593
eV/atom
Corrected total energy
-111.3353
eV
Raw total energy
-111.3353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
33.4405
Total magnetisation
-5.2450
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pu2ThP3 PuThP2 Sm3ThP4

Computed at

2022-06-28 20:37:52.315742

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: agm004621201).

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 agm004621201
data_agm004621201
_cell_length_a     4.08736
_cell_length_b     8.10433
_cell_length_c     9.09482
_cell_angle_alpha  102.49479
_cell_angle_beta   102.98572
_cell_angle_gamma  90.00000
_cell_volume       286.23685
_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
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.83324 0.16672 0.66649 1.00000
  Pu3 Pu 0.16676 0.83328 0.33351 1.00000
  Th1 Th 0.83455 0.66939 0.66911 1.00000
  Th2 Th 0.16545 0.33061 0.33089 1.00000
  P1 P 0.33127 0.92428 0.66255 1.00000
  P2 P 0.66542 0.58817 0.33084 1.00000
  P3 P 0.66873 0.07572 0.33745 1.00000
  P4 P 0.99776 0.25590 0.99553 1.00000
  P5 P 0.00224 0.74410 0.00447 1.00000
  P6 P 0.33458 0.41183 0.66916 1.00000
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