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Tb4IrRh3

Alexandria ALEX

Alex-ID: agm054877082 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb4IrRh3
Alex-ID
agm054877082
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
163.13
ų
Cell a
7.6876
Å
Cell b
7.6876
Å
Cell c
7.6876
Å
α angle
143.05
°
β angle
143.05
°
γ angle
53.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4IrRh3
Tb
4.00 · 50.0%
Ir
1.00 · 12.5%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.8407
eV/atom
Corrected total energy
-56.1700
eV
Raw total energy
-56.1700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0399
eV
DOS at Fermi level
4.2130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Tb6IrRh5 Tb2IrRh

Computed at

2024-11-30 00:15:39.066827

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: agm054877082).

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 agm054877082
data_agm054877082
_cell_length_a     7.68761
_cell_length_b     7.68761
_cell_length_c     7.68761
_cell_angle_alpha  143.05184
_cell_angle_beta   143.05184
_cell_angle_gamma  53.24751
_cell_volume       163.12991
_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 0.87570 0.37570 0.50000 1.00000
  Tb2 Tb 0.12430 0.62430 0.50000 1.00000
  Tb3 Tb 0.62430 0.12430 0.50000 1.00000
  Tb4 Tb 0.37570 0.87570 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.75142 0.75142 0.00000 1.00000
  Rh3 Rh 0.24858 0.24858 0.00000 1.00000
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