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Tb3Sn3Rh

Alexandria ALEX

Alex-ID: agm005936498 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Sn3Rh
Alex-ID
agm005936498
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.43
ų
Cell a
4.5035
Å
Cell b
6.0160
Å
Cell c
14.3414
Å
α angle
84.12
°
β angle
80.97
°
γ angle
68.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sn3Rh
Tb
6.00 · 42.9%
Sn
6.00 · 42.9%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.7913
eV/atom
Corrected total energy
-77.5922
eV
Raw total energy
-77.5922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
10.5693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_609_spg12

Decomposition

TbSnRh TbSn

Computed at

2023-08-06 15:39:57.800040

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: agm005936498).

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 agm005936498
data_agm005936498
_cell_length_a     4.50350
_cell_length_b     6.01595
_cell_length_c     14.34144
_cell_angle_alpha  84.11974
_cell_angle_beta   80.96659
_cell_angle_gamma  68.01912
_cell_volume       355.43241
_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 0.52118 0.33806 0.61958 1.00000
  Tb2 Tb 0.47882 0.66194 0.38042 1.00000
  Tb3 Tb 0.26339 0.23278 0.24044 1.00000
  Tb4 Tb 0.73661 0.76722 0.75956 1.00000
  Tb5 Tb 0.40126 0.27518 0.92230 1.00000
  Tb6 Tb 0.59874 0.72482 0.07770 1.00000
  Sn1 Sn 0.85344 0.75764 0.53547 1.00000
  Sn2 Sn 0.14656 0.24236 0.46453 1.00000
  Sn3 Sn 0.12687 0.82297 0.92330 1.00000
  Sn4 Sn 0.87313 0.17703 0.07670 1.00000
  Sn5 Sn 0.97896 0.80774 0.23433 1.00000
  Sn6 Sn 0.02104 0.19226 0.76567 1.00000
  Rh1 Rh 0.75610 0.10407 0.38374 1.00000
  Rh2 Rh 0.24390 0.89593 0.61626 1.00000
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