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Sm3ThRh2

Alexandria ALEX

Alex-ID: agm033993540 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Sm3ThRh2
Alex-ID
agm033993540
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
315.57
ų
Cell a
4.8379
Å
Cell b
7.2703
Å
Cell c
8.9720
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3ThRh2
Sm
6.00 · 50.0%
Th
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-0.5572
eV/atom
Corrected total energy
-79.2783
eV
Raw total energy
-79.2783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2076_spg26

Decomposition

Sm3Rh ThRh

Computed at

2025-04-14 06:17:38

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: agm033993540).

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 agm033993540
data_agm033993540
_cell_length_a     4.83790
_cell_length_b     7.27033
_cell_length_c     8.97200
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.57328
_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 0.49027 0.58625 1.00000
  Sm2 Sm 0.00000 0.99027 0.41375 1.00000
  Sm3 Sm 0.50000 0.64173 0.34274 1.00000
  Sm4 Sm 0.50000 0.14173 0.65726 1.00000
  Sm5 Sm 0.00000 0.36457 0.16683 1.00000
  Sm6 Sm 0.00000 0.86457 0.83317 1.00000
  Th1 Th 0.50000 0.50564 0.91144 1.00000
  Th2 Th 0.50000 0.00564 0.08856 1.00000
  Rh1 Rh 0.50000 0.73043 0.67519 1.00000
  Rh2 Rh 0.50000 0.23043 0.32481 1.00000
  Rh3 Rh 0.00000 0.26749 0.83931 1.00000
  Rh4 Rh 0.00000 0.76749 0.16069 1.00000
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