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Tb3(InRh)2

Alexandria ALEX

Alex-ID: agm009463265 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tb3(InRh)2
Alex-ID
agm009463265
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
166.68
ų
Cell a
11.3454
Å
Cell b
11.3454
Å
Cell c
3.7612
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(InRh)2
Tb
3.00 · 42.9%
In
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-0.6335
eV/atom
Corrected total energy
-38.5735
eV
Raw total energy
-38.5735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3551
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

TbInRh Tb5(In2Rh)2 TbRh

Computed at

2024-06-01 10:38:43.193208

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: agm009463265).

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 agm009463265
data_agm009463265
_cell_length_a     11.34540
_cell_length_b     11.34540
_cell_length_c     3.76122
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.86139
_cell_volume       166.68477
_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 0.67494 0.32506 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.32506 0.67494 0.00000 1.00000
  In1 In 0.91488 0.08512 0.50000 1.00000
  In2 In 0.08512 0.91488 0.50000 1.00000
  Rh1 Rh 0.78977 0.21023 0.50000 1.00000
  Rh2 Rh 0.21023 0.78977 0.50000 1.00000
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