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TbZrRh

Alexandria ALEX

Alex-ID: agm005677798 · Space group: P-62m (#189)

Basic Information

Formula
TbZrRh
Alex-ID
agm005677798
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
404.45
ų
Cell a
7.0321
Å
Cell b
8.4720
Å
Cell c
8.4720
Å
α angle
67.68
°
β angle
65.48
°
γ angle
65.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbZrRh
Tb
6.00 · 33.3%
Zr
6.00 · 33.3%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-0.5735
eV/atom
Corrected total energy
-133.5148
eV
Raw total energy
-133.5148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
20.2086
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

Zr2Rh Tb5Rh3 Zr

Computed at

2023-06-18 15:58:14.665812

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: agm005677798).

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 agm005677798
data_agm005677798
_cell_length_a     7.03207
_cell_length_b     8.47198
_cell_length_c     8.47198
_cell_angle_alpha  67.68141
_cell_angle_beta   65.47947
_cell_angle_gamma  65.47947
_cell_volume       404.44711
_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 0.16494 0.04433 0.54433 1.00000
  Tb2 Tb 0.75360 0.95567 0.45567 1.00000
  Tb3 Tb 0.34216 0.75000 0.25000 1.00000
  Tb4 Tb 0.34217 0.25000 0.75000 1.00000
  Tb5 Tb 0.75356 0.45564 0.95564 1.00000
  Tb6 Tb 0.16484 0.54436 0.04436 1.00000
  Zr1 Zr 0.00991 1.00000 1.00000 1.00000
  Zr2 Zr 0.00991 0.50000 0.50000 1.00000
  Zr3 Zr 0.75370 0.37162 0.37160 1.00000
  Zr4 Zr 0.49692 0.62838 0.62840 1.00000
  Zr5 Zr 0.49692 0.12840 0.12838 1.00000
  Zr6 Zr 0.75370 0.87160 0.87162 1.00000
  Rh1 Rh 0.75184 0.24995 0.74995 1.00000
  Rh2 Rh 0.75174 0.75005 0.25005 1.00000
  Rh3 Rh 0.08707 0.16633 0.16636 1.00000
  Rh4 Rh 0.41976 0.83367 0.83364 1.00000
  Rh5 Rh 0.41976 0.33364 0.33367 1.00000
  Rh6 Rh 0.08707 0.66636 0.66633 1.00000
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