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Sm4ThSb5

Alexandria ALEX

Alex-ID: agm059084040 · Space group: I4/m (#87)

Basic Information

Formula
Sm4ThSb5
Alex-ID
agm059084040
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
317.88
ų
Cell a
7.7591
Å
Cell b
7.7591
Å
Cell c
7.7591
Å
α angle
99.60
°
β angle
99.60
°
γ angle
131.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4ThSb5
Sm
4.00 · 40.0%
Th
1.00 · 10.0%
Sb
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-1.1371
eV/atom
Corrected total energy
-58.2992
eV
Raw total energy
-58.2992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

Sm5ThSb6 Sm3ThSb4

Computed at

2024-12-11 23:46:20

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: agm059084040).

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 agm059084040
data_agm059084040
_cell_length_a     7.75914
_cell_length_b     7.75914
_cell_length_c     7.75914
_cell_angle_alpha  99.59778
_cell_angle_beta   99.59778
_cell_angle_gamma  131.80049
_cell_volume       317.87999
_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 0.39957 0.80095 0.20051 1.00000
  Sm2 Sm 0.80095 0.60043 0.40138 1.00000
  Sm3 Sm 0.19905 0.39957 0.59862 1.00000
  Sm4 Sm 0.60043 0.19905 0.79949 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.90019 0.30028 0.20047 1.00000
  Sb2 Sb 0.30028 0.09981 0.40009 1.00000
  Sb3 Sb 0.69972 0.90019 0.59991 1.00000
  Sb4 Sb 0.09981 0.69972 0.79953 1.00000
  Sb5 Sb 0.50000 0.50000 0.00000 1.00000
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