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Tb3SmHo5

Alexandria ALEX

Alex-ID: agm005961535 · Space group: C2/c (#15)

Basic Information

Formula
Tb3SmHo5
Alex-ID
agm005961535
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
581.80
ų
Cell a
6.6680
Å
Cell b
8.7934
Å
Cell c
11.3092
Å
α angle
107.10
°
β angle
90.00
°
γ angle
112.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3SmHo5
Tb
6.00 · 33.3%
Sm
2.00 · 11.1%
Ho
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1847
eV/atom
Formation energy
0.1795
eV/atom
Corrected total energy
-79.7950
eV
Raw total energy
-79.7950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
26.8506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_369_spg15

Decomposition

Tb2SmHo6 Tb2Ho Tb(SmHo3)2

Computed at

2023-08-05 21:17:04.518484

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: agm005961535).

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 agm005961535
data_agm005961535
_cell_length_a     6.66795
_cell_length_b     8.79341
_cell_length_c     11.30919
_cell_angle_alpha  107.09893
_cell_angle_beta   90.00000
_cell_angle_gamma  112.28071
_cell_volume       581.79530
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.29622 0.35190 0.37398 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.70378 0.64810 0.62602 1.00000
  Tb5 Tb 0.05568 0.35190 0.87398 1.00000
  Tb6 Tb 0.94432 0.64810 0.12602 1.00000
  Sm1 Sm 0.22902 0.00000 0.75000 1.00000
  Sm2 Sm 0.77098 0.00000 0.25000 1.00000
  Ho1 Ho 0.68198 0.00000 0.75000 1.00000
  Ho2 Ho 0.61334 0.47439 0.85496 1.00000
  Ho3 Ho 0.60252 0.21554 0.04540 1.00000
  Ho4 Ho 0.38666 0.52561 0.14504 1.00000
  Ho5 Ho 0.38698 0.78446 0.45460 1.00000
  Ho6 Ho 0.31802 0.00000 0.25000 1.00000
  Ho7 Ho 0.86105 0.47439 0.35496 1.00000
  Ho8 Ho 0.13895 0.52561 0.64504 1.00000
  Ho9 Ho 0.61302 0.21554 0.54540 1.00000
  Ho10 Ho 0.39748 0.78446 0.95460 1.00000
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