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Sm2Th(ZnSn)2

Alexandria ALEX

Alex-ID: agm004549641 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm2Th(ZnSn)2
Alex-ID
agm004549641
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.48
ų
Cell a
4.4367
Å
Cell b
4.4367
Å
Cell c
11.5206
Å
α angle
78.90
°
β angle
78.90
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Th(ZnSn)2
Sm
2.00 · 28.6%
Th
1.00 · 14.3%
Zn
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2298
eV/atom
Formation energy
-0.3366
eV/atom
Corrected total energy
-29.7875
eV
Raw total energy
-29.7875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_144_spg166

Decomposition

ThZn2 SmZnSn Sm5Sn4 Th5Sn4

Computed at

2022-06-23 04:25:20.796778

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: agm004549641).

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 agm004549641
data_agm004549641
_cell_length_a     4.43674
_cell_length_b     4.43674
_cell_length_c     11.52058
_cell_angle_alpha  78.89794
_cell_angle_beta   78.89794
_cell_angle_gamma  60.00000
_cell_volume       191.48009
_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 0.12714 0.12714 0.61858 1.00000
  Sm2 Sm 0.87286 0.87286 0.38142 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.61473 0.61473 0.15582 1.00000
  Zn2 Zn 0.38527 0.38527 0.84418 1.00000
  Sn1 Sn 0.73825 0.73825 0.78524 1.00000
  Sn2 Sn 0.26175 0.26175 0.21476 1.00000
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