Navigation

HEAS Data Platform · Materials Science Database

Sm2TmPu2

Alexandria ALEX

Alex-ID: agm012425294 · Space group: Cmmm (#65)

Basic Information

Formula
Sm2TmPu2
Alex-ID
agm012425294
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
138.89
ų
Cell a
11.8886
Å
Cell b
11.8886
Å
Cell c
3.3115
Å
α angle
90.00
°
β angle
90.00
°
γ angle
162.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2TmPu2
Sm
2.00 · 40.0%
Tm
1.00 · 20.0%
Pu
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3542
eV/atom
Formation energy
0.3529
eV/atom
Corrected total energy
-40.8177
eV
Raw total energy
-40.8177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
9.5403
Total magnetisation
2.6378
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Sm SmTm2 Pu

Computed at

2024-06-01 18:11:16.163107

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: agm012425294).

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 agm012425294
data_agm012425294
_cell_length_a     11.88862
_cell_length_b     11.88862
_cell_length_c     3.31155
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  162.73851
_cell_volume       138.88633
_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 0.39035 0.60965 0.50000 1.00000
  Sm2 Sm 0.60965 0.39035 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.78134 0.21866 0.00000 1.00000
  Pu2 Pu 0.21866 0.78134 0.00000 1.00000
Get direct link