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TbPr2Rh3

Alexandria ALEX

Alex-ID: agm034021113 · Space group: Immm (#71)

Basic Information

Formula
TbPr2Rh3
Alex-ID
agm034021113
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
263.56
ų
Cell a
8.6414
Å
Cell b
8.6414
Å
Cell c
4.9894
Å
α angle
73.28
°
β angle
106.72
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr2Rh3
Tb
2.00 · 16.7%
Pr
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.6665
eV/atom
Corrected total energy
-80.5067
eV
Raw total energy
-80.5067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
8.1082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_142_spg12

Decomposition

PrRh TbRh

Computed at

2025-04-14 06:30:47

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: agm034021113).

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 agm034021113
data_agm034021113
_cell_length_a     8.64135
_cell_length_b     8.64135
_cell_length_c     4.98935
_cell_angle_alpha  73.28245
_cell_angle_beta   106.71755
_cell_angle_gamma  59.92385
_cell_volume       263.55802
_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 0.66670 0.66670 0.50000 1.00000
  Tb2 Tb 0.33330 0.33330 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.83265 0.83265 0.00000 1.00000
  Pr4 Pr 0.16735 0.16735 0.00000 1.00000
  Rh1 Rh 0.74121 0.25879 0.74101 1.00000
  Rh2 Rh 0.25879 0.74121 0.25899 1.00000
  Rh3 Rh 0.08414 0.57646 0.75326 1.00000
  Rh4 Rh 0.42354 0.91586 0.75326 1.00000
  Rh5 Rh 0.57646 0.08414 0.24674 1.00000
  Rh6 Rh 0.91586 0.42354 0.24674 1.00000
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