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Tb6CeY2

Alexandria ALEX

Alex-ID: agm012138691 · Space group: C2/m (#12)

Basic Information

Formula
Tb6CeY2
Alex-ID
agm012138691
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.54
ų
Cell a
7.9615
Å
Cell b
7.9615
Å
Cell c
7.9642
Å
α angle
72.58
°
β angle
72.58
°
γ angle
36.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6CeY2
Tb
6.00 · 66.7%
Ce
1.00 · 11.1%
Y
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
0.0425
eV/atom
Corrected total energy
-46.2713
eV
Raw total energy
-46.2713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
14.9828
Total magnetisation
1.0566
μB

Additional Information

Prototype ID

AB2C6_4516_spg12

Decomposition

Tb2Y7 Tb5Y Ce

Computed at

2024-06-02 02:22:28.443520

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: agm012138691).

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 agm012138691
data_agm012138691
_cell_length_a     7.96149
_cell_length_b     7.96149
_cell_length_c     7.96423
_cell_angle_alpha  72.57625
_cell_angle_beta   72.57625
_cell_angle_gamma  36.89085
_cell_volume       287.54393
_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 0.44442 0.44442 0.82907 1.00000
  Tb2 Tb 0.22040 0.22040 0.16821 1.00000
  Tb3 Tb 0.33481 0.33481 0.50038 1.00000
  Tb4 Tb 0.55558 0.55558 0.17093 1.00000
  Tb5 Tb 0.77960 0.77960 0.83179 1.00000
  Tb6 Tb 0.66519 0.66519 0.49962 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.88955 0.88955 0.16699 1.00000
  Y2 Y 0.11045 0.11045 0.83301 1.00000
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