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Tb3Sm3Ho8

Alexandria ALEX

Alex-ID: agm005693576 · Space group: Immm (#71)

Basic Information

Formula
Tb3Sm3Ho8
Alex-ID
agm005693576
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
453.00
ų
Cell a
5.6266
Å
Cell b
9.6375
Å
Cell c
9.6375
Å
α angle
101.95
°
β angle
73.03
°
γ angle
73.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sm3Ho8
Tb
3.00 · 21.4%
Sm
3.00 · 21.4%
Ho
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
0.1129
eV/atom
Corrected total energy
-63.1155
eV
Raw total energy
-63.1155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
21.4013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Tb2Ho TbSm4Ho Tb(SmHo3)2

Computed at

2023-06-29 11:08:54.083240

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: agm005693576).

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 agm005693576
data_agm005693576
_cell_length_a     5.62656
_cell_length_b     9.63754
_cell_length_c     9.63750
_cell_angle_alpha  101.95459
_cell_angle_beta   73.02731
_cell_angle_gamma  73.02737
_cell_volume       453.00021
_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 0.50000 0.50000 1.00000
  Tb2 Tb 0.79709 0.20293 0.20293 1.00000
  Tb3 Tb 0.20291 0.79707 0.79707 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.81696 0.18304 1.00000
  Sm3 Sm 1.00000 0.18304 0.81696 1.00000
  Ho1 Ho 0.65994 0.11895 0.56084 1.00000
  Ho2 Ho 0.34006 0.88105 0.43916 1.00000
  Ho3 Ho 0.65994 0.56084 0.11895 1.00000
  Ho4 Ho 0.34006 0.43916 0.88105 1.00000
  Ho5 Ho 0.84159 0.76173 0.55549 1.00000
  Ho6 Ho 0.15841 0.23827 0.44451 1.00000
  Ho7 Ho 0.84159 0.55549 0.76173 1.00000
  Ho8 Ho 0.15841 0.44451 0.23827 1.00000
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