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Tb3NdRh3

Alexandria ALEX

Alex-ID: agm003545753 · Space group: R-3 (#148)

Basic Information

Formula
Tb3NdRh3
Alex-ID
agm003545753
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
352.65
ų
Cell a
8.6171
Å
Cell b
8.6171
Å
Cell c
7.4044
Å
α angle
54.42
°
β angle
54.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3NdRh3
Tb
6.00 · 42.9%
Nd
2.00 · 14.3%
Rh
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
-0.6621
eV/atom
Corrected total energy
-90.7168
eV
Raw total energy
-90.7167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_300_spg148

Decomposition

Tb3Rh2 Nd5Rh3 TbRh

Computed at

2022-04-04 05:20:48.238630

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: agm003545753).

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 agm003545753
data_agm003545753
_cell_length_a     8.61707
_cell_length_b     8.61707
_cell_length_c     7.40444
_cell_angle_alpha  54.41674
_cell_angle_beta   54.41674
_cell_angle_gamma  60.00000
_cell_volume       352.65373
_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 0.35786 0.82758 0.69890 1.00000
  Tb2 Tb 0.82758 0.11566 0.69890 1.00000
  Tb3 Tb 0.11566 0.35786 0.69890 1.00000
  Tb4 Tb 0.88434 0.64214 0.30110 1.00000
  Tb5 Tb 0.17242 0.88434 0.30110 1.00000
  Tb6 Tb 0.64214 0.17242 0.30110 1.00000
  Nd1 Nd 0.32646 0.32646 0.02063 1.00000
  Nd2 Nd 0.67354 0.67354 0.97937 1.00000
  Rh1 Rh 0.30002 0.56625 0.19109 1.00000
  Rh2 Rh 0.94263 0.30002 0.19109 1.00000
  Rh3 Rh 0.56625 0.94263 0.19109 1.00000
  Rh4 Rh 0.43375 0.05737 0.80891 1.00000
  Rh5 Rh 0.05737 0.69998 0.80891 1.00000
  Rh6 Rh 0.69998 0.43375 0.80891 1.00000
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