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Tb8Sm3Ho

Alexandria ALEX

Alex-ID: agm017259317 · Space group: Pm (#6)

Basic Information

Formula
Tb8Sm3Ho
Alex-ID
agm017259317
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
388.49
ų
Cell a
8.8830
Å
Cell b
3.6055
Å
Cell c
12.4769
Å
α angle
90.00
°
β angle
103.55
°
γ angle
90.00
°

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
0.0064
eV/atom
Formation energy
0.0026
eV/atom
Corrected total energy
-55.7763
eV
Raw total energy
-55.7763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
15.2149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_427_spg8

Decomposition

Tb2Ho Tb2Sm

Computed at

2025-01-21 23:27:44

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: agm017259317).

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 agm017259317
data_agm017259317
_cell_length_a     8.88301
_cell_length_b     3.60548
_cell_length_c     12.47695
_cell_angle_alpha  90.00000
_cell_angle_beta   103.54528
_cell_angle_gamma  90.00000
_cell_volume       388.49118
_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 0.33758 0.00000 0.01543 1.00000
  Tb2 Tb 0.00267 0.50000 0.37596 1.00000
  Tb3 Tb 0.66802 0.00000 0.23710 1.00000
  Tb4 Tb 0.66794 0.50000 0.48534 1.00000
  Tb5 Tb 0.33555 0.00000 0.51255 1.00000
  Tb6 Tb 0.33497 0.50000 0.76338 1.00000
  Tb7 Tb 0.66800 0.50000 0.98745 1.00000
  Tb8 Tb 0.00298 0.00000 0.62359 1.00000
  Sm1 Sm 0.00352 0.00000 0.12697 1.00000
  Sm2 Sm 0.66737 0.00000 0.73596 1.00000
  Sm3 Sm 0.00488 0.50000 0.87518 1.00000
  Ho1 Ho 0.33685 0.50000 0.26452 1.00000
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