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SmTh2As2Rh7

Alexandria ALEX

Alex-ID: agm004593571 · Space group: C2/m (#12)

Basic Information

Formula
SmTh2As2Rh7
Alex-ID
agm004593571
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.67
ų
Cell a
4.1128
Å
Cell b
4.1128
Å
Cell c
13.3870
Å
α angle
84.93
°
β angle
84.93
°
γ angle
89.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTh2As2Rh7
Sm
1.00 · 8.3%
Th
2.00 · 16.7%
As
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1258
eV/atom
Formation energy
-0.7734
eV/atom
Corrected total energy
-89.6088
eV
Raw total energy
-89.6088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
8.1689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

Th2AsRh6 Sm7As12Rh17 Th4AsRh12 SmAs

Computed at

2022-06-25 09:49:22.108657

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: agm004593571).

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 agm004593571
data_agm004593571
_cell_length_a     4.11276
_cell_length_b     4.11276
_cell_length_c     13.38700
_cell_angle_alpha  84.92858
_cell_angle_beta   84.92858
_cell_angle_gamma  89.26197
_cell_volume       224.66623
_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 0.90854 0.90854 0.34979 1.00000
  Th2 Th 0.09146 0.09146 0.65021 1.00000
  As1 As 0.57011 0.57011 0.74371 1.00000
  As2 As 0.42989 0.42989 0.25629 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.33209 0.33209 0.43958 1.00000
  Rh3 Rh 0.66791 0.66791 0.56042 1.00000
  Rh4 Rh 0.95624 0.45461 0.16141 1.00000
  Rh5 Rh 0.45461 0.95624 0.16141 1.00000
  Rh6 Rh 0.54539 0.04376 0.83859 1.00000
  Rh7 Rh 0.04376 0.54539 0.83859 1.00000
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