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Tb5CeHo4

Alexandria ALEX

Alex-ID: agm003655005 · Space group: I4mm (#107)

Basic Information

Formula
Tb5CeHo4
Alex-ID
agm003655005
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
321.72
ų
Cell a
5.8487
Å
Cell b
7.9724
Å
Cell c
7.9724
Å
α angle
82.27
°
β angle
68.48
°
γ angle
68.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5CeHo4
Tb
5.00 · 50.0%
Ce
1.00 · 10.0%
Ho
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2738
eV/atom
Formation energy
0.2693
eV/atom
Corrected total energy
-44.7163
eV
Raw total energy
-44.7163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.5737
Total magnetisation
-0.1017
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Tb2Ho7 Tb2Ho Ce

Computed at

2022-04-06 08:59:30.541654

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: agm003655005).

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 agm003655005
data_agm003655005
_cell_length_a     5.84866
_cell_length_b     7.97235
_cell_length_c     7.97235
_cell_angle_alpha  82.26747
_cell_angle_beta   68.48105
_cell_angle_gamma  68.48105
_cell_volume       321.71544
_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 0.77416 0.37207 1.00000 1.00000
  Tb2 Tb 0.14622 1.00000 0.62793 1.00000
  Tb3 Tb 0.77415 0.00000 0.37207 1.00000
  Tb4 Tb 0.14622 0.62793 0.00000 1.00000
  Tb5 Tb 0.66200 1.00000 0.00000 1.00000
  Ce1 Ce 0.19467 0.00000 1.00000 1.00000
  Ho1 Ho 0.45322 0.32732 0.67269 1.00000
  Ho2 Ho 0.78054 0.67269 0.67268 1.00000
  Ho3 Ho 0.12590 0.32731 0.32732 1.00000
  Ho4 Ho 0.45322 0.67268 0.32731 1.00000
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