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HEAS Data Platform · Materials Science Database

Tb4Sn12Rh

Alexandria ALEX

Alex-ID: agm099560992 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb4Sn12Rh
Alex-ID
agm099560992
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
443.60
ų
Cell a
9.3618
Å
Cell b
9.3618
Å
Cell c
5.0615
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Sn12Rh
Tb
4.00 · 23.5%
Sn
12.00 · 70.6%
Rh
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1588
eV/atom
Formation energy
-0.3645
eV/atom
Corrected total energy
-80.1120
eV
Raw total energy
-80.1120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

TbSn3 Tb3Sn7 Tb7Sn23Rh6

Computed at

2025-04-21 06:31:27

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: agm099560992).

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 agm099560992
data_agm099560992
_cell_length_a     9.36180
_cell_length_b     9.36180
_cell_length_c     5.06145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       443.60281
_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 0.74578 0.74578 0.00000 1.00000
  Tb2 Tb 0.25422 0.74578 0.00000 1.00000
  Tb3 Tb 0.74578 0.25422 0.00000 1.00000
  Tb4 Tb 0.25422 0.25422 0.00000 1.00000
  Sn1 Sn 0.00000 0.71487 0.50000 1.00000
  Sn2 Sn 0.50000 0.74086 0.50000 1.00000
  Sn3 Sn 0.00000 0.28513 0.50000 1.00000
  Sn4 Sn 0.50000 0.25914 0.50000 1.00000
  Sn5 Sn 0.71487 0.00000 0.50000 1.00000
  Sn6 Sn 0.28513 0.00000 0.50000 1.00000
  Sn7 Sn 0.74086 0.50000 0.50000 1.00000
  Sn8 Sn 0.25914 0.50000 0.50000 1.00000
  Sn9 Sn 0.00000 0.00000 0.00000 1.00000
  Sn10 Sn 0.50000 0.00000 0.00000 1.00000
  Sn11 Sn 0.00000 0.50000 0.00000 1.00000
  Sn12 Sn 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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