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Tb8Sm3Ho

Alexandria ALEX

Alex-ID: agm005960253 · Space group: Cm (#8)

Basic Information

Formula
Tb8Sm3Ho
Alex-ID
agm005960253
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
392.86
ų
Cell a
10.9301
Å
Cell b
8.5041
Å
Cell c
8.5041
Å
α angle
84.24
°
β angle
129.99
°
γ angle
129.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Sm3Ho
Tb
8.00 · 66.7%
Sm
3.00 · 25.0%
Ho
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
0.0185
eV/atom
Corrected total energy
-55.5855
eV
Raw total energy
-55.5855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
20.2637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_285_spg44

Decomposition

Tb2Ho Tb2Sm

Computed at

2023-09-14 11:56:04

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: agm005960253).

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 agm005960253
data_agm005960253
_cell_length_a     10.93013
_cell_length_b     8.50413
_cell_length_c     8.50413
_cell_angle_alpha  84.23538
_cell_angle_beta   129.98568
_cell_angle_gamma  129.98567
_cell_volume       392.85858
_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 0.66785 0.33521 0.33521 1.00000
  Tb2 Tb 0.66935 0.83529 0.83529 1.00000
  Tb3 Tb 0.99865 0.74927 0.24759 1.00000
  Tb4 Tb 0.99865 0.24759 0.74927 1.00000
  Tb5 Tb 0.33428 0.33342 0.33342 1.00000
  Tb6 Tb 0.99949 0.33305 0.33305 1.00000
  Tb7 Tb 0.66747 0.25128 0.74945 1.00000
  Tb8 Tb 0.66747 0.74945 0.25128 1.00000
  Sm1 Sm 0.33224 0.74928 0.24978 1.00000
  Sm2 Sm 0.33224 0.24978 0.74928 1.00000
  Sm3 Sm 0.33362 0.83318 0.83318 1.00000
  Ho1 Ho 0.99869 0.83321 0.83321 1.00000
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