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Tb5Sm5Ho

Alexandria ALEX

Alex-ID: agm003674590 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Tb5Sm5Ho
Alex-ID
agm003674590
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
376.37
ų
Cell a
6.1140
Å
Cell b
6.1140
Å
Cell c
11.6261
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Sm5Ho
Tb
5.00 · 45.5%
Sm
5.00 · 45.5%
Ho
1.00 · 9.1%

Energy & Stability

Energy above hull
0.3137
eV/atom
Formation energy
0.3103
eV/atom
Corrected total energy
-47.9447
eV
Raw total energy
-47.9447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2432
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB5C5_44_spg187

Decomposition

Tb2Ho TbSm4Ho Tb2Sm

Computed at

2022-04-09 17:12:36.962385

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: agm003674590).

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 agm003674590
data_agm003674590
_cell_length_a     6.11397
_cell_length_b     6.11397
_cell_length_c     11.62613
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       376.36836
_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 0.33557 0.16778 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.26491 1.00000
  Tb3 Tb 0.83222 0.66443 0.50000 1.00000
  Tb4 Tb 0.83222 0.16778 0.50000 1.00000
  Tb5 Tb 0.00000 0.00000 0.73509 1.00000
  Sm1 Sm 0.66667 0.33333 0.15527 1.00000
  Sm2 Sm 0.66667 0.33333 0.84473 1.00000
  Sm3 Sm 0.33333 0.66667 0.31727 1.00000
  Sm4 Sm 0.33333 0.66667 0.68273 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.33333 0.66667 0.00000 1.00000
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