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SmTh(ZnPt2)2

Alexandria ALEX

Alex-ID: agm033499037 · Space group: R-3m (#166)

Basic Information

Formula
SmTh(ZnPt2)2
Alex-ID
agm033499037
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
160.30
ų
Cell a
9.7502
Å
Cell b
9.7502
Å
Cell c
9.7502
Å
α angle
26.30
°
β angle
26.30
°
γ angle
26.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTh(ZnPt2)2
Sm
1.00 · 12.5%
Th
1.00 · 12.5%
Zn
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.9298
eV/atom
Corrected total energy
-46.4926
eV
Raw total energy
-46.4926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_909_spg166

Decomposition

ThPt2 ThZnPt2 Sm2Zn3Pt4

Computed at

2025-03-01 00:53:57

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: agm033499037).

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 agm033499037
data_agm033499037
_cell_length_a     9.75019
_cell_length_b     9.75019
_cell_length_c     9.75019
_cell_angle_alpha  26.29564
_cell_angle_beta   26.29564
_cell_angle_gamma  26.29564
_cell_volume       160.30028
_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 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.25409 0.25409 0.25409 1.00000
  Zn2 Zn 0.74591 0.74591 0.74591 1.00000
  Pt1 Pt 0.60691 0.60691 0.60691 1.00000
  Pt2 Pt 0.10905 0.10905 0.10905 1.00000
  Pt3 Pt 0.89095 0.89095 0.89095 1.00000
  Pt4 Pt 0.39309 0.39309 0.39309 1.00000
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