Navigation

HEAS Data Platform · Materials Science Database

Tb2Ce(InRh2)3

Alexandria ALEX

Alex-ID: agm024676112 · Space group: Immm (#71)

Basic Information

Formula
Tb2Ce(InRh2)3
Alex-ID
agm024676112
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
224.08
ų
Cell a
8.0826
Å
Cell b
8.0826
Å
Cell c
8.0826
Å
α angle
146.82
°
β angle
128.40
°
γ angle
62.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ce(InRh2)3
Tb
2.00 · 16.7%
Ce
1.00 · 8.3%
In
3.00 · 25.0%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.7113
eV/atom
Corrected total energy
-76.1512
eV
Raw total energy
-76.1512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.7979
Total magnetisation
-0.0054
μB

Additional Information

Prototype ID

AB2C3D6_319_spg12

Decomposition

CeInRh2 TbInRh2

Computed at

2025-01-01 04:54:34

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: agm024676112).

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 agm024676112
data_agm024676112
_cell_length_a     8.08259
_cell_length_b     8.08259
_cell_length_c     8.08259
_cell_angle_alpha  146.82186
_cell_angle_beta   128.40282
_cell_angle_gamma  62.73159
_cell_volume       224.08426
_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 0.83436 0.33436 0.50000 1.00000
  Tb2 Tb 0.16564 0.66564 0.50000 1.00000
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  In1 In 0.67091 0.67091 0.00000 1.00000
  In2 In 0.32909 0.32909 0.00000 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.90999 0.16385 0.74614 1.00000
  Rh2 Rh 0.74286 0.50000 0.24286 1.00000
  Rh3 Rh 0.09001 0.83615 0.25386 1.00000
  Rh4 Rh 0.58228 0.83615 0.74614 1.00000
  Rh5 Rh 0.25714 0.50000 0.75714 1.00000
  Rh6 Rh 0.41772 0.16385 0.25386 1.00000
Get direct link