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Tb3Y5Rh

Alexandria ALEX

Alex-ID: agm072376953 · Space group: P1 (#1)

Basic Information

Formula
Tb3Y5Rh
Alex-ID
agm072376953
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
273.81
ų
Cell a
6.1742
Å
Cell b
6.6408
Å
Cell c
7.1739
Å
α angle
75.76
°
β angle
73.82
°
γ angle
86.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Y5Rh
Tb
3.00 · 33.3%
Y
5.00 · 55.6%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0933
eV/atom
Formation energy
-0.1378
eV/atom
Corrected total energy
-54.8038
eV
Raw total energy
-54.8038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1183_spg44

Decomposition

Tb2YRh Y3Rh Tb2Y7

Computed at

2024-09-25 00:13:13.711398

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: agm072376953).

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 agm072376953
data_agm072376953
_cell_length_a     6.17419
_cell_length_b     6.64076
_cell_length_c     7.17386
_cell_angle_alpha  75.76409
_cell_angle_beta   73.82293
_cell_angle_gamma  86.55294
_cell_volume       273.80529
_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 0.49401 0.02787 0.34085 1.00000
  Tb2 Tb 0.57572 0.49970 0.45181 1.00000
  Tb3 Tb 0.56876 0.47738 0.95996 1.00000
  Y1 Y 0.48010 0.01293 0.83831 1.00000
  Y2 Y 0.01618 0.25342 0.13938 1.00000
  Y3 Y 0.09035 0.70859 0.75855 1.00000
  Y4 Y 0.01122 0.23768 0.64580 1.00000
  Y5 Y 0.10927 0.72181 0.25926 1.00000
  Rh1 Rh 0.79165 0.86741 0.05157 1.00000
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