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Tb5CeRu3

Alexandria ALEX

Alex-ID: agm072608553 · Space group: P6/mmm (#191)

Basic Information

Formula
Tb5CeRu3
Alex-ID
agm072608553
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
239.51
ų
Cell a
6.0250
Å
Cell b
6.0250
Å
Cell c
7.6188
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5CeRu3
Tb
5.00 · 55.6%
Ce
1.00 · 11.1%
Ru
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2213
eV/atom
Formation energy
-0.1513
eV/atom
Corrected total energy
-58.2845
eV
Raw total energy
-58.2845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
13.3931
Total magnetisation
1.4820
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Tb2CeRu2 Tb2CeRu Tb5Ru2

Computed at

2024-09-24 18:56:13.817882

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: agm072608553).

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 agm072608553
data_agm072608553
_cell_length_a     6.02501
_cell_length_b     6.02501
_cell_length_c     7.61875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       239.51337
_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 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.66667 0.33333 0.77422 1.00000
  Tb3 Tb 0.33333 0.66667 0.22578 1.00000
  Tb4 Tb 0.33333 0.66667 0.77422 1.00000
  Tb5 Tb 0.66667 0.33333 0.22578 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.50000 1.00000
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