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Sm5Th

Alexandria ALEX

Alex-ID: agm083169727 · Space group: P6/mmm (#191)

Basic Information

Formula
Sm5Th
Alex-ID
agm083169727
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
200.12
ų
Cell a
5.7230
Å
Cell b
5.7230
Å
Cell c
7.0555
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Th
Sm
5.00 · 83.3%
Th
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
0.0781
eV/atom
Corrected total energy
-30.5713
eV
Raw total energy
-30.5713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1249_spg8

Decomposition

SmTh4 Sm

Computed at

2025-04-03 20:10:30

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: agm083169727).

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 agm083169727
data_agm083169727
_cell_length_a     5.72296
_cell_length_b     5.72296
_cell_length_c     7.05548
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       200.12353
_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 0.33333 0.66667 0.24894 1.00000
  Sm2 Sm 0.66667 0.33333 0.75106 1.00000
  Sm3 Sm 0.33333 0.66667 0.75106 1.00000
  Sm4 Sm 0.66667 0.33333 0.24894 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
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