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Sm3(PuTc2)2

Alexandria ALEX

Alex-ID: agm005669286 · Space group: C2/m (#12)

Basic Information

Formula
Sm3(PuTc2)2
Alex-ID
agm005669286
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.21
ų
Cell a
4.2974
Å
Cell b
5.9715
Å
Cell c
8.8501
Å
α angle
101.26
°
β angle
90.00
°
γ angle
111.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(PuTc2)2
Sm
3.00 · 33.3%
Pu
2.00 · 22.2%
Tc
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-0.0198
eV/atom
Corrected total energy
-84.4762
eV
Raw total energy
-84.4762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
12.5186
Total magnetisation
6.5366
μB

Additional Information

Prototype ID

A2B3C4_361_spg12

Decomposition

Sm2PuTc2 Tc Pu

Computed at

2023-06-29 04:22:18.027818

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: agm005669286).

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 agm005669286
data_agm005669286
_cell_length_a     4.29741
_cell_length_b     5.97146
_cell_length_c     8.85007
_cell_angle_alpha  101.25773
_cell_angle_beta   90.00002
_cell_angle_gamma  111.08973
_cell_volume       207.20635
_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 0.37544 0.75088 0.61570 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.62456 0.24912 0.38430 1.00000
  Pu1 Pu 0.32961 0.65922 0.22269 1.00000
  Pu2 Pu 0.67039 0.34078 0.77731 1.00000
  Tc1 Tc 0.72932 0.45864 0.09307 1.00000
  Tc2 Tc 0.08673 0.17347 0.63523 1.00000
  Tc3 Tc 0.91327 0.82653 0.36477 1.00000
  Tc4 Tc 0.27068 0.54136 0.90693 1.00000
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