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SmTh3Rh4

Alexandria ALEX

Alex-ID: agm006043379 · Space group: P2/c (#13)

Basic Information

Formula
SmTh3Rh4
Alex-ID
agm006043379
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
387.49
ų
Cell a
7.0796
Å
Cell b
7.0938
Å
Cell c
8.1752
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTh3Rh4
Rh
8.00 · 50.0%
Th
6.00 · 37.5%
Sm
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.8357
eV/atom
Corrected total energy
-126.1645
eV
Raw total energy
-126.1645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

SmThRh2 ThRh

Computed at

2023-10-04 08:35:00.128097

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: agm006043379).

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 agm006043379
data_agm006043379
_cell_length_a     7.07958
_cell_length_b     7.09379
_cell_length_c     8.17519
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.30080
_cell_volume       387.49169
_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
  Rh1 Rh 0.00471 0.25202 0.61842 1.00000
  Rh2 Rh 0.49866 0.25893 0.87282 1.00000
  Rh3 Rh 0.50471 0.25202 0.38158 1.00000
  Rh4 Rh 0.99866 0.25893 0.12718 1.00000
  Rh5 Rh 0.00134 0.74107 0.87282 1.00000
  Rh6 Rh 0.49529 0.74798 0.61842 1.00000
  Rh7 Rh 0.50134 0.74107 0.12718 1.00000
  Rh8 Rh 0.99529 0.74798 0.38158 1.00000
  Th1 Th 0.75000 0.00000 0.37181 1.00000
  Th2 Th 0.25000 0.00000 0.62819 1.00000
  Th3 Th 0.75000 0.50000 0.62811 1.00000
  Th4 Th 0.75000 0.50000 0.12687 1.00000
  Th5 Th 0.25000 0.50000 0.37189 1.00000
  Th6 Th 0.25000 0.50000 0.87313 1.00000
  Sm1 Sm 0.75000 0.00000 0.87339 1.00000
  Sm2 Sm 0.25000 0.00000 0.12661 1.00000
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