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HEAS Data Platform · Materials Science Database

Tb5CeY8

Alexandria ALEX

Alex-ID: agm006100573 · Space group: I-4 (#82)

Basic Information

Formula
Tb5CeY8
Alex-ID
agm006100573
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
463.74
ų
Cell a
8.4568
Å
Cell b
8.4568
Å
Cell c
8.4568
Å
α angle
111.60
°
β angle
105.29
°
γ angle
111.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5CeY8
Tb
5.00 · 35.7%
Ce
1.00 · 7.1%
Y
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2677
eV/atom
Formation energy
0.2638
eV/atom
Corrected total energy
-77.1074
eV
Raw total energy
-77.1074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
26.8070
Total magnetisation
1.6274
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Tb2Y7 Tb5Y Ce

Computed at

2023-08-11 09:14:13.755517

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: agm006100573).

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 agm006100573
data_agm006100573
_cell_length_a     8.45679
_cell_length_b     8.45677
_cell_length_c     8.45679
_cell_angle_alpha  111.60221
_cell_angle_beta   105.28864
_cell_angle_gamma  111.60214
_cell_volume       463.73562
_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 0.03606 0.32167 0.13687 1.00000
  Tb2 Tb 0.86313 0.89919 0.18480 1.00000
  Tb3 Tb 0.81520 0.67833 0.71439 1.00000
  Tb4 Tb 0.50000 0.00000 0.50000 1.00000
  Tb5 Tb 0.28561 0.10081 0.96394 1.00000
  Ce1 Ce 0.25000 0.50000 0.75000 1.00000
  Y1 Y 0.17031 0.73863 0.07362 1.00000
  Y2 Y 0.92638 0.09669 0.66500 1.00000
  Y3 Y 0.72111 0.24921 0.32767 1.00000
  Y4 Y 0.67233 0.39344 0.92154 1.00000
  Y5 Y 0.52810 0.60656 0.27889 1.00000
  Y6 Y 0.56831 0.90331 0.82969 1.00000
  Y7 Y 0.33500 0.26137 0.43169 1.00000
  Y8 Y 0.07846 0.75079 0.47190 1.00000
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