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SmTh5

Alexandria ALEX

Alex-ID: agm001194574 · Space group: Cmmm (#65)

Basic Information

Formula
SmTh5
Alex-ID
agm001194574
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
194.75
ų
Cell a
3.5859
Å
Cell b
6.0325
Å
Cell c
9.4951
Å
α angle
108.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTh5
Sm
1.00 · 16.7%
Th
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1315
eV/atom
Formation energy
0.1249
eV/atom
Corrected total energy
-41.0860
eV
Raw total energy
-41.0860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_72_spg65

Decomposition

SmTh4 Th

Computed at

2021-05-16 20:19:13

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: agm001194574).

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 agm001194574
data_agm001194574
_cell_length_a     3.58585
_cell_length_b     6.03245
_cell_length_c     9.49511
_cell_angle_alpha  108.52152
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.75484
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.66722 0.33445 1.00000
  Th2 Th 0.00000 0.33278 0.66555 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Th4 Th 0.50000 0.16813 0.33625 1.00000
  Th5 Th 0.50000 0.83187 0.66375 1.00000
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