Navigation

HEAS Data Platform · Materials Science Database

Tb2ScRh3

Alexandria ALEX

Alex-ID: agm036445872 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2ScRh3
Alex-ID
agm036445872
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
115.25
ų
Cell a
7.5289
Å
Cell b
7.5289
Å
Cell c
3.3805
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ScRh3
Tb
2.00 · 33.3%
Sc
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.8863
eV/atom
Corrected total energy
-42.9682
eV
Raw total energy
-42.9682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3160
eV
DOS at Fermi level
1.6651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1938_spg65

Decomposition

ScRh TbRh

Computed at

2025-04-15 09:14:37

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: agm036445872).

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 agm036445872
data_agm036445872
_cell_length_a     7.52895
_cell_length_b     7.52895
_cell_length_c     3.38051
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.02845
_cell_volume       115.24644
_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 0.16463 0.83537 0.00000 1.00000
  Tb2 Tb 0.83537 0.16463 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.65871 0.34129 0.50000 1.00000
  Rh3 Rh 0.34129 0.65871 0.50000 1.00000
Get direct link