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SmTh2Sb3

Alexandria ALEX

Alex-ID: agm033407618 · Space group: C2/m (#12)

Basic Information

Formula
SmTh2Sb3
Alex-ID
agm033407618
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.20
ų
Cell a
10.0549
Å
Cell b
10.0549
Å
Cell c
8.9826
Å
α angle
77.15
°
β angle
102.85
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTh2Sb3
Sm
2.00 · 16.7%
Th
4.00 · 33.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.0029
eV/atom
Corrected total energy
-75.9062
eV
Raw total energy
-75.9062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0378
eV
DOS at Fermi level
6.1407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_32_spg12

Decomposition

SmThSb2 SmTh3Sb4

Computed at

2024-12-11 23:43:18

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: agm033407618).

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 agm033407618
data_agm033407618
_cell_length_a     10.05489
_cell_length_b     10.05489
_cell_length_c     8.98258
_cell_angle_alpha  77.15128
_cell_angle_beta   102.84872
_cell_angle_gamma  154.17352
_cell_volume       385.19711
_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 0.16783 0.83217 0.83480 1.00000
  Sm2 Sm 0.83217 0.16783 0.16520 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.16702 0.83298 0.33312 1.00000
  Th3 Th 0.83298 0.16702 0.66688 1.00000
  Th4 Th 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.66671 0.33329 0.58577 1.00000
  Sb2 Sb 0.33305 0.66695 0.91805 1.00000
  Sb3 Sb 0.33329 0.66671 0.41423 1.00000
  Sb4 Sb 0.99891 0.00109 0.24937 1.00000
  Sb5 Sb 0.00109 0.99891 0.75063 1.00000
  Sb6 Sb 0.66695 0.33305 0.08195 1.00000
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