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Tb6In3Fe4SiRh

Alexandria ALEX

Alex-ID: agm010597348 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Tb6In3Fe4SiRh
Alex-ID
agm010597348
Elements
5
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
329.43
ų
Cell a
9.1906
Å
Cell b
9.1906
Å
Cell c
4.5034
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6In3Fe4SiRh
Tb
6.00 · 40.0%
In
3.00 · 20.0%
Fe
4.00 · 26.7%
Si
1.00 · 6.7%
Rh
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2106
eV/atom
Formation energy
-0.2474
eV/atom
Corrected total energy
-86.4388
eV
Raw total energy
-86.4388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
11.5881
Total magnetisation
7.9886
μB

Additional Information

Prototype ID

ABC3D4E6_5_spg187

Decomposition

TbFeSi TbFe3 Tb11In9Rh4 Tb4InRh TbIn

Computed at

2024-07-13 16:07:35.292428

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: agm010597348).

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 agm010597348
data_agm010597348
_cell_length_a     9.19064
_cell_length_b     9.19064
_cell_length_c     4.50343
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       329.43207
_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 0.71603 0.85802 0.00000 1.00000
  Tb2 Tb 0.14198 0.85802 0.00000 1.00000
  Tb3 Tb 0.14198 0.28397 0.00000 1.00000
  Tb4 Tb 0.40621 0.20311 0.50000 1.00000
  Tb5 Tb 0.79689 0.20311 0.50000 1.00000
  Tb6 Tb 0.79689 0.59379 0.50000 1.00000
  In1 In 0.12312 0.56156 0.50000 1.00000
  In2 In 0.43844 0.56156 0.50000 1.00000
  In3 In 0.43844 0.87688 0.50000 1.00000
  Fe1 Fe 0.33333 0.66667 0.00000 1.00000
  Fe2 Fe 0.96765 0.48382 0.00000 1.00000
  Fe3 Fe 0.51618 0.48382 0.00000 1.00000
  Fe4 Fe 0.51618 0.03235 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.66667 0.33333 0.00000 1.00000
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