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Tb3RhN

Alexandria ALEX

Alex-ID: agm002292002 · Space group: Cmcm (#63)

Basic Information

Formula
Tb3RhN
Alex-ID
agm002292002
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
206.79
ų
Cell a
3.6245
Å
Cell b
6.4769
Å
Cell c
9.1769
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3RhN
Rh
2.00 · 20.0%
Tb
6.00 · 60.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-1.0448
eV/atom
Corrected total energy
-68.8499
eV
Raw total energy
-68.8499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
4.7268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_11_spg63

Decomposition

Tb5Rh3 Tb7Rh3 TbN

Computed at

2018-10-14 03:59:40

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: agm002292002).

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 agm002292002
data_agm002292002
_cell_length_a     3.62449
_cell_length_b     6.47690
_cell_length_c     9.17691
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.27946
_cell_volume       206.79441
_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
  Rh1 Rh 0.74162 0.48339 0.75000 1.00000
  Rh2 Rh 0.25838 0.51661 0.25000 1.00000
  Tb1 Tb 0.36938 0.73905 0.94157 1.00000
  Tb2 Tb 0.63062 0.26095 0.44157 1.00000
  Tb3 Tb 0.63062 0.26095 0.05843 1.00000
  Tb4 Tb 0.36938 0.73905 0.55843 1.00000
  Tb5 Tb 0.06314 0.12632 0.75000 1.00000
  Tb6 Tb 0.93686 0.87368 0.25000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
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