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Tb2ZrRh3

Alexandria ALEX

Alex-ID: agm017363948 · Space group: Immm (#71)

Basic Information

Formula
Tb2ZrRh3
Alex-ID
agm017363948
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
241.86
ų
Cell a
5.7362
Å
Cell b
5.7330
Å
Cell c
8.1572
Å
α angle
69.70
°
β angle
84.47
°
γ angle
74.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ZrRh3
Tb
4.00 · 33.3%
Zr
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.8222
eV/atom
Corrected total energy
-89.6006
eV
Raw total energy
-89.6006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
6.9759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_557_spg8

Decomposition

ZrRh TbRh

Computed at

2024-12-20 19:27:49

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: agm017363948).

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 agm017363948
data_agm017363948
_cell_length_a     5.73618
_cell_length_b     5.73304
_cell_length_c     8.15722
_cell_angle_alpha  69.69957
_cell_angle_beta   84.47068
_cell_angle_gamma  74.00655
_cell_volume       241.85569
_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 0.00046 0.16938 0.15919 1.00000
  Tb2 Tb 0.50037 0.66941 0.15921 1.00000
  Tb3 Tb 0.49963 0.33059 0.84079 1.00000
  Tb4 Tb 0.99954 0.83062 0.84081 1.00000
  Zr1 Zr 0.24999 0.25006 0.49997 1.00000
  Zr2 Zr 0.75001 0.74994 0.50003 1.00000
  Rh1 Rh 0.24999 0.74998 0.50001 1.00000
  Rh2 Rh 0.75001 0.25002 0.49999 1.00000
  Rh3 Rh 0.00057 0.63637 0.22551 1.00000
  Rh4 Rh 0.49938 0.86375 0.77452 1.00000
  Rh5 Rh 0.50062 0.13625 0.22548 1.00000
  Rh6 Rh 0.99943 0.36363 0.77449 1.00000
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