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Sm2Tm3Pu6Ti

Alexandria ALEX

Alex-ID: agm011702335 · Space group: P-31m (#162)

Basic Information

Formula
Sm2Tm3Pu6Ti
Alex-ID
agm011702335
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
331.63
ų
Cell a
5.8504
Å
Cell b
5.8504
Å
Cell c
11.1878
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Tm3Pu6Ti
Sm
2.00 · 16.7%
Tm
3.00 · 25.0%
Pu
6.00 · 50.0%
Ti
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2340
eV/atom
Formation energy
0.2324
eV/atom
Corrected total energy
-113.9594
eV
Raw total energy
-113.9594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
51.0453
Total magnetisation
34.8436
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

Sm SmTm2 Pu Ti

Computed at

2024-07-14 03:51:30.680326

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: agm011702335).

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 agm011702335
data_agm011702335
_cell_length_a     5.85044
_cell_length_b     5.85044
_cell_length_c     11.18779
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       331.62891
_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 0.66667 0.33333 0.00000 1.00000
  Sm2 Sm 0.33333 0.66667 0.00000 1.00000
  Tm1 Tm 0.33333 0.66667 0.50000 1.00000
  Tm2 Tm 0.66667 0.33333 0.50000 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.31969 0.31969 0.24563 1.00000
  Pu2 Pu 0.00000 0.31969 0.75437 1.00000
  Pu3 Pu 0.68031 0.68031 0.75437 1.00000
  Pu4 Pu 0.68031 0.00000 0.24563 1.00000
  Pu5 Pu 0.00000 0.68031 0.24563 1.00000
  Pu6 Pu 0.31969 0.00000 0.75437 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
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