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TbZn3Rh

Alexandria ALEX

Alex-ID: agm069750787 · Space group: I4mm (#107)

Basic Information

Formula
TbZn3Rh
Alex-ID
agm069750787
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
91.13
ų
Cell a
6.5990
Å
Cell b
6.5990
Å
Cell c
6.5990
Å
α angle
145.64
°
β angle
145.64
°
γ angle
49.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbZn3Rh
Tb
1.00 · 20.0%
Zn
3.00 · 60.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-0.4354
eV/atom
Corrected total energy
-17.9954
eV
Raw total energy
-17.9954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_330_spg8

Decomposition

TbZn4Rh TbZnRh

Computed at

2025-04-16 20:20:18

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: agm069750787).

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 agm069750787
data_agm069750787
_cell_length_a     6.59901
_cell_length_b     6.59901
_cell_length_c     6.59901
_cell_angle_alpha  145.63751
_cell_angle_beta   145.63751
_cell_angle_gamma  49.38550
_cell_volume       91.12932
_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 0.90675 0.90675 0.00000 1.00000
  Zn1 Zn 0.13921 0.63921 0.50000 1.00000
  Zn2 Zn 0.63921 0.13921 0.50000 1.00000
  Zn3 Zn 0.28445 0.28445 0.00000 1.00000
  Rh1 Rh 0.49410 0.49410 0.00000 1.00000
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