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Tb3Sm8Ho

Alexandria ALEX

Alex-ID: agm005960244 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Sm8Ho
Alex-ID
agm005960244
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.87
ų
Cell a
11.3520
Å
Cell b
13.4071
Å
Cell c
10.4818
Å
α angle
150.63
°
β angle
90.00
°
γ angle
115.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sm8Ho
Tb
3.00 · 25.0%
Sm
8.00 · 66.7%
Ho
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0682
eV/atom
Formation energy
0.0657
eV/atom
Corrected total energy
-55.4754
eV
Raw total energy
-55.4754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
18.6803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_300_spg1

Decomposition

TbSm4Ho Tb2Sm Sm

Computed at

2023-09-12 19:18:12

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: agm005960244).

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 agm005960244
data_agm005960244
_cell_length_a     11.35198
_cell_length_b     13.40709
_cell_length_c     10.48181
_cell_angle_alpha  150.63273
_cell_angle_beta   89.99999
_cell_angle_gamma  115.04673
_cell_volume       394.87072
_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 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.41263 0.82525 0.15081 1.00000
  Sm2 Sm 0.58737 0.17475 0.84919 1.00000
  Sm3 Sm 0.40618 0.33401 0.16827 1.00000
  Sm4 Sm 0.92783 0.33401 0.16827 1.00000
  Sm5 Sm 0.92035 0.84070 0.18079 1.00000
  Sm6 Sm 0.07965 0.15930 0.81921 1.00000
  Sm7 Sm 0.07217 0.66599 0.83173 1.00000
  Sm8 Sm 0.59382 0.66599 0.83173 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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