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Tb2Zr2Rh3

Alexandria ALEX

Alex-ID: agm011903364 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2Zr2Rh3
Alex-ID
agm011903364
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
140.23
ų
Cell a
12.3509
Å
Cell b
12.3509
Å
Cell c
12.3509
Å
α angle
164.17
°
β angle
164.17
°
γ angle
22.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Zr2Rh3
Tb
2.00 · 28.6%
Zr
2.00 · 28.6%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-0.7218
eV/atom
Corrected total energy
-53.4676
eV
Raw total energy
-53.4675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_173_spg139

Decomposition

Zr2Rh ZrRh Tb5Rh3

Computed at

2024-12-06 12:34:53

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: agm011903364).

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 agm011903364
data_agm011903364
_cell_length_a     12.35093
_cell_length_b     12.35093
_cell_length_c     12.35093
_cell_angle_alpha  164.16680
_cell_angle_beta   164.16680
_cell_angle_gamma  22.46395
_cell_volume       140.22522
_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 0.42910 0.42910 0.00000 1.00000
  Tb2 Tb 0.57090 0.57090 0.00000 1.00000
  Zr1 Zr 0.29137 0.29137 0.00000 1.00000
  Zr2 Zr 0.70863 0.70863 0.00000 1.00000
  Rh1 Rh 0.14603 0.14603 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.85397 0.85397 0.00000 1.00000
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