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Tb6Rh2Pb

Alexandria ALEX

Alex-ID: agm005807489 · Space group: Immm (#71)

Basic Information

Formula
Tb6Rh2Pb
Alex-ID
agm005807489
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
484.50
ų
Cell a
8.5846
Å
Cell b
8.5846
Å
Cell c
8.5846
Å
α angle
105.01
°
β angle
110.33
°
γ angle
113.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Rh2Pb
Tb
12.00 · 66.7%
Rh
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-0.5720
eV/atom
Corrected total energy
-102.7061
eV
Raw total energy
-102.7061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
16.2854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Tb7Rh3 Tb5Pb3 Tb5Rh3

Computed at

2023-07-09 07:10:59.616218

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: agm005807489).

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 agm005807489
data_agm005807489
_cell_length_a     8.58463
_cell_length_b     8.58463
_cell_length_c     8.58463
_cell_angle_alpha  105.00986
_cell_angle_beta   110.33345
_cell_angle_gamma  113.17442
_cell_volume       484.49915
_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 0.52748 0.70858 0.81890 1.00000
  Tb2 Tb 0.47252 0.29142 0.18110 1.00000
  Tb3 Tb 0.11032 0.29142 0.81890 1.00000
  Tb4 Tb 0.88968 0.70858 0.18110 1.00000
  Tb5 Tb 0.79375 0.76474 0.55849 1.00000
  Tb6 Tb 0.20625 0.23526 0.44151 1.00000
  Tb7 Tb 0.20625 0.76474 0.97100 1.00000
  Tb8 Tb 0.79375 0.23526 0.02900 1.00000
  Tb9 Tb 0.69117 0.36148 0.67031 1.00000
  Tb10 Tb 0.30883 0.63852 0.32969 1.00000
  Tb11 Tb 0.30883 0.97913 0.67031 1.00000
  Tb12 Tb 0.69117 0.02087 0.32969 1.00000
  Rh1 Rh 0.50000 0.36650 0.86650 1.00000
  Rh2 Rh 0.50000 0.63350 0.13350 1.00000
  Rh3 Rh 0.66213 1.00000 0.66213 1.00000
  Rh4 Rh 0.33787 0.00000 0.33787 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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