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Tb2CeRu3

Alexandria ALEX

Alex-ID: agm016744735 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2CeRu3
Alex-ID
agm016744735
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
241.56
ų
Cell a
3.4239
Å
Cell b
4.9252
Å
Cell c
14.3248
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CeRu3
Tb
4.00 · 33.3%
Ce
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.3620
eV/atom
Corrected total energy
-90.3956
eV
Raw total energy
-90.3956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
8.0399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

Tb2CeRu2 CeRu TbRu2

Computed at

2025-04-15 08:50:15

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: agm016744735).

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 agm016744735
data_agm016744735
_cell_length_a     3.42390
_cell_length_b     4.92521
_cell_length_c     14.32479
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.56499
_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 0.49942 0.50000 0.16952 1.00000
  Tb2 Tb 0.49942 0.50000 0.83048 1.00000
  Tb3 Tb 0.50058 0.00000 0.66952 1.00000
  Tb4 Tb 0.50058 0.00000 0.33048 1.00000
  Ce1 Ce 0.49941 0.00000 0.00000 1.00000
  Ce2 Ce 0.50059 0.50000 0.50000 1.00000
  Ru1 Ru 0.99961 0.00000 0.15685 1.00000
  Ru2 Ru 0.99923 0.50000 0.00000 1.00000
  Ru3 Ru 0.99961 0.00000 0.84315 1.00000
  Ru4 Ru 0.00039 0.50000 0.65685 1.00000
  Ru5 Ru 0.00077 0.00000 0.50000 1.00000
  Ru6 Ru 0.00039 0.50000 0.34315 1.00000
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