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Tb4CeRu2

Alexandria ALEX

Alex-ID: agm005891040 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb4CeRu2
Alex-ID
agm005891040
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
373.72
ų
Cell a
6.4916
Å
Cell b
8.2067
Å
Cell c
7.7196
Å
α angle
114.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4CeRu2
Tb
8.00 · 57.1%
Ce
2.00 · 14.3%
Ru
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1287
eV/atom
Formation energy
-0.2083
eV/atom
Corrected total energy
-88.9454
eV
Raw total energy
-88.9454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
19.9795
Total magnetisation
0.9262
μB

Additional Information

Prototype ID

AB2C4_928_spg11

Decomposition

Tb2CeRu2 Tb2CeRu Tb5Ru2

Computed at

2023-10-15 19:25:59

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: agm005891040).

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 agm005891040
data_agm005891040
_cell_length_a     6.49160
_cell_length_b     8.20674
_cell_length_c     7.71956
_cell_angle_alpha  114.67101
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       373.71861
_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 0.50482 0.40720 0.75328 1.00000
  Tb2 Tb 0.25000 0.25048 0.31968 1.00000
  Tb3 Tb 0.75000 0.74952 0.68032 1.00000
  Tb4 Tb 0.99518 0.40720 0.75328 1.00000
  Tb5 Tb 0.75000 0.00731 0.37394 1.00000
  Tb6 Tb 0.00482 0.59280 0.24672 1.00000
  Tb7 Tb 0.49518 0.59280 0.24672 1.00000
  Tb8 Tb 0.25000 0.99269 0.62606 1.00000
  Ce1 Ce 0.25000 0.81683 0.96041 1.00000
  Ce2 Ce 0.75000 0.18317 0.03959 1.00000
  Ru1 Ru 0.25000 0.28083 0.98675 1.00000
  Ru2 Ru 0.75000 0.71917 0.01325 1.00000
  Ru3 Ru 0.75000 0.35014 0.37631 1.00000
  Ru4 Ru 0.25000 0.64986 0.62369 1.00000
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