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Tb(SmRh)3

Alexandria ALEX

Alex-ID: agm003545767 · Space group: C2/m (#12)

Basic Information

Formula
Tb(SmRh)3
Alex-ID
agm003545767
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
341.14
ų
Cell a
6.9751
Å
Cell b
6.9751
Å
Cell c
7.0537
Å
α angle
90.45
°
β angle
90.45
°
γ angle
96.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(SmRh)3
Tb
2.00 · 14.3%
Sm
6.00 · 42.9%
Rh
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-0.6150
eV/atom
Corrected total energy
-90.3245
eV
Raw total energy
-90.3245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
9.0864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

Tb(Sm4Rh3)2 Tb2SmRh3

Computed at

2022-04-04 05:56:14.426685

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: agm003545767).

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 agm003545767
data_agm003545767
_cell_length_a     6.97510
_cell_length_b     6.97510
_cell_length_c     7.05375
_cell_angle_alpha  90.45487
_cell_angle_beta   90.45487
_cell_angle_gamma  96.21442
_cell_volume       341.13844
_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
  Tb1 Tb 0.75477 0.75477 0.87959 1.00000
  Tb2 Tb 0.24523 0.24523 0.12041 1.00000
  Sm1 Sm 0.67277 0.67277 0.38086 1.00000
  Sm2 Sm 0.18137 0.81863 0.50000 1.00000
  Sm3 Sm 0.81863 0.18137 0.50000 1.00000
  Sm4 Sm 0.25042 0.74958 0.00000 1.00000
  Sm5 Sm 0.74958 0.25042 0.00000 1.00000
  Sm6 Sm 0.32723 0.32723 0.61914 1.00000
  Rh1 Rh 0.94040 0.94040 0.19831 1.00000
  Rh2 Rh 0.99490 0.49895 0.72974 1.00000
  Rh3 Rh 0.49895 0.99490 0.72974 1.00000
  Rh4 Rh 0.00510 0.50105 0.27026 1.00000
  Rh5 Rh 0.50105 0.00510 0.27026 1.00000
  Rh6 Rh 0.05960 0.05960 0.80169 1.00000
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