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TbY3Rh

Alexandria ALEX

Alex-ID: agm005867582 · Space group: Cm (#8)

Basic Information

Formula
TbY3Rh
Alex-ID
agm005867582
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
283.28
ų
Cell a
3.7888
Å
Cell b
6.3163
Å
Cell c
12.5529
Å
α angle
86.79
°
β angle
81.32
°
γ angle
72.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY3Rh
Tb
2.00 · 20.0%
Y
6.00 · 60.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.3813
eV/atom
Corrected total energy
-66.5590
eV
Raw total energy
-66.5590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
12.1823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2711_spg2

Decomposition

Tb2Y7 Y3Rh Tb2YRh

Computed at

2023-07-06 04:49:21.409480

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: agm005867582).

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 agm005867582
data_agm005867582
_cell_length_a     3.78879
_cell_length_b     6.31631
_cell_length_c     12.55288
_cell_angle_alpha  86.78785
_cell_angle_beta   81.32014
_cell_angle_gamma  72.54713
_cell_volume       283.27513
_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 0.11501 0.49146 0.27851 1.00000
  Tb2 Tb 0.22316 0.55434 0.99933 1.00000
  Y1 Y 0.44576 0.95592 0.15256 1.00000
  Y2 Y 0.76773 0.70941 0.75514 1.00000
  Y3 Y 0.09738 0.17500 0.63025 1.00000
  Y4 Y 0.99040 0.11003 0.90918 1.00000
  Y5 Y 0.78138 0.04579 0.39144 1.00000
  Y6 Y 0.43019 0.62424 0.51538 1.00000
  Rh1 Rh 0.78116 0.31271 0.12498 1.00000
  Rh2 Rh 0.42860 0.35799 0.78481 1.00000
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