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Tb4Ru2Rh

Alexandria ALEX

Alex-ID: agm003458239 · Space group: Cc (#9)

Basic Information

Formula
Tb4Ru2Rh
Alex-ID
agm003458239
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
312.65
ų
Cell a
7.6962
Å
Cell b
7.6963
Å
Cell c
7.5889
Å
α angle
112.32
°
β angle
112.32
°
γ angle
110.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Ru2Rh
Tb
8.00 · 57.1%
Ru
4.00 · 28.6%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-0.4251
eV/atom
Corrected total energy
-94.8156
eV
Raw total energy
-94.8156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
5.9640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1104_spg1

Decomposition

Tb5Ru3 Tb3RuRh2

Computed at

2022-02-19 10:17:20.307973

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: agm003458239).

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 agm003458239
data_agm003458239
_cell_length_a     7.69618
_cell_length_b     7.69634
_cell_length_c     7.58895
_cell_angle_alpha  112.32468
_cell_angle_beta   112.32181
_cell_angle_gamma  110.74563
_cell_volume       312.65341
_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 0.77778 0.18281 0.15744 1.00000
  Tb2 Tb 0.19962 0.51222 0.14771 1.00000
  Tb3 Tb 0.02797 0.65931 0.75741 1.00000
  Tb4 Tb 0.76220 0.94951 0.64780 1.00000
  Tb5 Tb 0.46720 0.09786 0.36970 1.00000
  Tb6 Tb 0.34774 0.21704 0.86961 1.00000
  Tb7 Tb 0.43264 0.52761 0.65733 1.00000
  Tb8 Tb 0.90923 0.77806 0.25732 1.00000
  Ru1 Ru 0.74881 0.36078 0.84785 1.00000
  Ru2 Ru 0.50191 0.76203 0.09625 1.00000
  Ru3 Ru 0.61076 0.49878 0.34762 1.00000
  Ru4 Ru 0.01199 0.25206 0.59641 1.00000
  Rh1 Rh 0.35168 0.85010 0.62384 1.00000
  Rh2 Rh 0.10047 0.10182 0.12371 1.00000
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