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Tb5Ho4Sc

Alexandria ALEX

Alex-ID: agm003647828 · Space group: I4mm (#107)

Basic Information

Formula
Tb5Ho4Sc
Alex-ID
agm003647828
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
318.72
ų
Cell a
5.7566
Å
Cell b
7.9781
Å
Cell c
7.9781
Å
α angle
82.52
°
β angle
68.85
°
γ angle
68.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Ho4Sc
Tb
5.00 · 50.0%
Ho
4.00 · 40.0%
Sc
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2499
eV/atom
Formation energy
0.2409
eV/atom
Corrected total energy
-45.3979
eV
Raw total energy
-45.3979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8991
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Tb2Ho7 Tb2Ho Tb2HoSc5

Computed at

2022-04-08 01:49:45.332665

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: agm003647828).

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 agm003647828
data_agm003647828
_cell_length_a     5.75659
_cell_length_b     7.97811
_cell_length_c     7.97811
_cell_angle_alpha  82.52129
_cell_angle_beta   68.85227
_cell_angle_gamma  68.85227
_cell_volume       318.71715
_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 0.77303 0.37322 0.00002 1.00000
  Tb2 Tb 0.14625 0.00002 0.62678 1.00000
  Tb3 Tb 0.77305 0.99998 0.37322 1.00000
  Tb4 Tb 0.14627 0.62678 0.99998 1.00000
  Tb5 Tb 0.67392 0.00000 0.00000 1.00000
  Ho1 Ho 0.44772 0.32344 0.67654 1.00000
  Ho2 Ho 0.77116 0.67654 0.67656 1.00000
  Ho3 Ho 0.12426 0.32346 0.32344 1.00000
  Ho4 Ho 0.44770 0.67656 0.32346 1.00000
  Sc1 Sc 0.20694 0.00000 0.00000 1.00000
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