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Tb5CeRu3

Alexandria ALEX

Alex-ID: agm005963770 · Space group: C2/m (#12)

Basic Information

Formula
Tb5CeRu3
Alex-ID
agm005963770
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
516.85
ų
Cell a
6.4620
Å
Cell b
6.4620
Å
Cell c
12.3854
Å
α angle
89.90
°
β angle
89.90
°
γ angle
92.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5CeRu3
Tb
10.00 · 55.6%
Ce
2.00 · 11.1%
Ru
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
-0.2472
eV/atom
Corrected total energy
-118.2950
eV
Raw total energy
-118.2950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
12.2253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_410_spg38

Decomposition

Tb2CeRu2 Tb2CeRu Tb5Ru2

Computed at

2023-08-01 08:47:01.724901

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: agm005963770).

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 agm005963770
data_agm005963770
_cell_length_a     6.46201
_cell_length_b     6.46202
_cell_length_c     12.38536
_cell_angle_alpha  89.90050
_cell_angle_beta   89.90187
_cell_angle_gamma  92.04063
_cell_volume       516.85385
_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 0.29564 0.69649 0.33582 1.00000
  Tb2 Tb 0.29705 0.70295 1.00000 1.00000
  Tb3 Tb 0.79442 0.79441 0.16674 1.00000
  Tb4 Tb 0.80021 0.80021 0.49523 1.00000
  Tb5 Tb 0.19979 0.19979 0.50477 1.00000
  Tb6 Tb 0.20558 0.20559 0.83326 1.00000
  Tb7 Tb 0.69649 0.29564 0.33583 1.00000
  Tb8 Tb 0.70295 0.29705 0.00000 1.00000
  Tb9 Tb 0.70436 0.30351 0.66418 1.00000
  Tb10 Tb 0.30351 0.70436 0.66417 1.00000
  Ce1 Ce 0.80207 0.80207 0.83049 1.00000
  Ce2 Ce 0.19793 0.19793 0.16951 1.00000
  Ru1 Ru 0.53212 0.53212 0.83463 1.00000
  Ru2 Ru 0.01792 0.01792 0.32282 1.00000
  Ru3 Ru 0.00000 0.00000 0.00000 1.00000
  Ru4 Ru 0.50000 0.50000 0.50000 1.00000
  Ru5 Ru 0.46788 0.46788 0.16537 1.00000
  Ru6 Ru 0.98208 0.98208 0.67718 1.00000
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