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TbY2Rh3

Alexandria ALEX

Alex-ID: agm019470653 · Space group: Imma (#74)

Basic Information

Formula
TbY2Rh3
Alex-ID
agm019470653
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
243.87
ų
Cell a
8.4155
Å
Cell b
8.4155
Å
Cell c
8.4155
Å
α angle
146.44
°
β angle
131.67
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2Rh3
Tb
2.00 · 16.7%
Y
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.8449
eV/atom
Corrected total energy
-89.3647
eV
Raw total energy
-89.3647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0396
eV
DOS at Fermi level
6.3941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

TbY2Rh3

Computed at

2024-10-16 02:52:06.845221

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: agm019470653).

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 agm019470653
data_agm019470653
_cell_length_a     8.41546
_cell_length_b     8.41546
_cell_length_c     8.41546
_cell_angle_alpha  146.43616
_cell_angle_beta   131.67016
_cell_angle_gamma  60.12484
_cell_volume       243.86671
_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 0.91614 0.16614 0.75000 1.00000
  Tb2 Tb 0.08386 0.83386 0.25000 1.00000
  Y1 Y 0.58313 0.83313 0.75000 1.00000
  Y2 Y 0.25072 0.50072 0.75000 1.00000
  Y3 Y 0.41687 0.16687 0.25000 1.00000
  Y4 Y 0.74928 0.49928 0.25000 1.00000
  Rh1 Rh 0.83437 0.33308 0.50130 1.00000
  Rh2 Rh 0.66822 0.66692 0.00130 1.00000
  Rh3 Rh 0.50000 0.00000 0.50000 1.00000
  Rh4 Rh 0.16563 0.66692 0.49870 1.00000
  Rh5 Rh 0.00000 0.00000 0.00000 1.00000
  Rh6 Rh 0.33178 0.33308 0.99870 1.00000
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