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Tb5InRh2

Alexandria ALEX

Alex-ID: agm005935546 · Space group: I4/mcm (#140)

Basic Information

Formula
Tb5InRh2
Alex-ID
agm005935546
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
413.62
ų
Cell a
7.8081
Å
Cell b
7.8081
Å
Cell c
8.7471
Å
α angle
116.51
°
β angle
116.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5InRh2
Tb
10.00 · 62.5%
In
2.00 · 12.5%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.6081
eV/atom
Corrected total energy
-90.9985
eV
Raw total energy
-90.9985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
15.7667
Total magnetisation
0.0059
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Tb5Rh3 Tb11In9Rh4 Tb4InRh

Computed at

2023-09-03 21:35:52

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: agm005935546).

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 agm005935546
data_agm005935546
_cell_length_a     7.80806
_cell_length_b     7.80805
_cell_length_c     8.74707
_cell_angle_alpha  116.50810
_cell_angle_beta   116.50809
_cell_angle_gamma  90.00000
_cell_volume       413.61683
_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 0.52556 0.70537 0.73093 1.00000
  Tb2 Tb 0.79463 0.97444 0.26907 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.50000 0.50000 0.00000 1.00000
  Tb5 Tb 0.20537 0.02556 0.73093 1.00000
  Tb6 Tb 0.70537 0.20537 0.73093 1.00000
  Tb7 Tb 0.02556 0.52556 0.73093 1.00000
  Tb8 Tb 0.29463 0.79463 0.26907 1.00000
  Tb9 Tb 0.97444 0.47444 0.26907 1.00000
  Tb10 Tb 0.47444 0.29463 0.26907 1.00000
  In1 In 0.75000 0.75000 0.50000 1.00000
  In2 In 0.25000 0.25000 0.50000 1.00000
  Rh1 Rh 0.13880 0.36120 0.00000 1.00000
  Rh2 Rh 0.63880 0.13880 0.00000 1.00000
  Rh3 Rh 0.36120 0.86120 1.00000 1.00000
  Rh4 Rh 0.86120 0.63880 1.00000 1.00000
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