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SmPu3Tc2

Alexandria ALEX

Alex-ID: agm005689145 · Space group: Cmcm (#63)

Basic Information

Formula
SmPu3Tc2
Alex-ID
agm005689145
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
277.67
ų
Cell a
6.1154
Å
Cell b
6.7390
Å
Cell c
6.7380
Å
α angle
89.59
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPu3Tc2
Sm
2.00 · 16.7%
Pu
6.00 · 50.0%
Tc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1211
eV/atom
Formation energy
0.0785
eV/atom
Corrected total energy
-135.9606
eV
Raw total energy
-135.9606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
35.1803
Total magnetisation
30.1294
μB

Additional Information

Prototype ID

AB2C3_73_spg63

Decomposition

Sm2PuTc2 Tc Pu

Computed at

2023-08-25 07:48:44.585734

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: agm005689145).

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 agm005689145
data_agm005689145
_cell_length_a     6.11535
_cell_length_b     6.73897
_cell_length_c     6.73801
_cell_angle_alpha  89.58864
_cell_angle_beta   90.01148
_cell_angle_gamma  90.01148
_cell_volume       277.67417
_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 0.24998 0.41556 0.41559 1.00000
  Sm2 Sm 0.75002 0.58444 0.58441 1.00000
  Pu1 Pu 0.75001 0.42797 0.09346 1.00000
  Pu2 Pu 0.75001 0.09345 0.42800 1.00000
  Pu3 Pu 0.24999 0.57203 0.90654 1.00000
  Pu4 Pu 0.74997 0.92894 0.92892 1.00000
  Pu5 Pu 0.25003 0.07106 0.07108 1.00000
  Pu6 Pu 0.24999 0.90655 0.57200 1.00000
  Tc1 Tc 0.49998 0.78198 0.21803 1.00000
  Tc2 Tc 0.00002 0.78197 0.21804 1.00000
  Tc3 Tc 0.99998 0.21803 0.78196 1.00000
  Tc4 Tc 0.50002 0.21802 0.78197 1.00000
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