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SmTh2PtRh5

Alexandria ALEX

Alex-ID: agm005176016 · Space group: I4/mcm (#140)

Basic Information

Formula
SmTh2PtRh5
Alex-ID
agm005176016
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
383.03
ų
Cell a
8.4312
Å
Cell b
8.4312
Å
Cell c
8.0359
Å
α angle
121.64
°
β angle
121.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTh2PtRh5
Sm
2.00 · 11.1%
Th
4.00 · 22.2%
Pt
2.00 · 11.1%
Rh
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4594
eV/atom
Formation energy
-0.4079
eV/atom
Corrected total energy
-132.1685
eV
Raw total energy
-132.1685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_231_spg140

Decomposition

ThRh2 SmRh2 ThPtRh

Computed at

2023-01-19 13:54:14.678214

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: agm005176016).

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 agm005176016
data_agm005176016
_cell_length_a     8.43125
_cell_length_b     8.43125
_cell_length_c     8.03590
_cell_angle_alpha  121.64123
_cell_angle_beta   121.64123
_cell_angle_gamma  90.00000
_cell_volume       383.02541
_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 0.25000 0.25000 0.50000 1.00000
  Sm2 Sm 0.75000 0.75000 0.50000 1.00000
  Th1 Th 0.13851 0.36149 0.00000 1.00000
  Th2 Th 0.63851 0.13851 1.00000 1.00000
  Th3 Th 0.36149 0.86149 0.00000 1.00000
  Th4 Th 0.86149 0.63851 0.00000 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.94626 0.44626 0.26706 1.00000
  Rh2 Rh 0.67920 0.17920 0.73294 1.00000
  Rh3 Rh 0.05374 0.55374 0.73294 1.00000
  Rh4 Rh 0.17920 0.05374 0.73294 1.00000
  Rh5 Rh 0.55374 0.67920 0.73294 1.00000
  Rh6 Rh 0.82080 0.94626 0.26706 1.00000
  Rh7 Rh 0.44626 0.32080 0.26706 1.00000
  Rh8 Rh 0.32080 0.82080 0.26706 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.00000 0.00000 0.00000 1.00000
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