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Sm12Tl5Rh2

Alexandria ALEX

Alex-ID: agm003371334 · Space group: C2/m (#12)

Basic Information

Formula
Sm12Tl5Rh2
Alex-ID
agm003371334
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
644.15
ų
Cell a
7.8527
Å
Cell b
9.4690
Å
Cell c
9.8997
Å
α angle
104.46
°
β angle
90.00
°
γ angle
114.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12Tl5Rh2
Sm
12.00 · 63.2%
Tl
5.00 · 26.3%
Rh
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2176
eV/atom
Formation energy
-0.1979
eV/atom
Corrected total energy
-86.9762
eV
Raw total energy
-86.9762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5339
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Sm5Tl2Rh Sm5Tl3 Sm4TlRh

Computed at

2022-02-07 13:47:57.443810

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: agm003371334).

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 agm003371334
data_agm003371334
_cell_length_a     7.85272
_cell_length_b     9.46903
_cell_length_c     9.89974
_cell_angle_alpha  104.45695
_cell_angle_beta   90.00000
_cell_angle_gamma  114.49744
_cell_volume       644.15247
_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 0.98569 0.97139 0.17512 1.00000
  Sm2 Sm 0.09996 0.67365 0.90751 1.00000
  Sm3 Sm 0.57369 0.67365 0.90751 1.00000
  Sm4 Sm 0.09726 0.69971 0.42589 1.00000
  Sm5 Sm 0.60245 0.69971 0.42589 1.00000
  Sm6 Sm 0.49869 0.99738 0.76380 1.00000
  Sm7 Sm 0.50131 0.00262 0.23620 1.00000
  Sm8 Sm 0.90274 0.30029 0.57411 1.00000
  Sm9 Sm 0.39755 0.30029 0.57411 1.00000
  Sm10 Sm 0.90004 0.32635 0.09249 1.00000
  Sm11 Sm 0.42631 0.32635 0.09249 1.00000
  Sm12 Sm 0.01431 0.02861 0.82488 1.00000
  Tl1 Tl 0.30221 0.60443 0.63502 1.00000
  Tl2 Tl 0.30851 0.61703 0.16042 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.69149 0.38297 0.83958 1.00000
  Tl5 Tl 0.69779 0.39557 0.36498 1.00000
  Rh1 Rh 0.71472 1.00000 0.00000 1.00000
  Rh2 Rh 0.28528 0.00000 0.00000 1.00000
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