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Tb2Sm5Ho2

Alexandria ALEX

Alex-ID: agm009586185 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sm5Ho2
Alex-ID
agm009586185
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.31
ų
Cell a
8.0297
Å
Cell b
8.0297
Å
Cell c
10.7864
Å
α angle
77.16
°
β angle
77.16
°
γ angle
25.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm5Ho2
Tb
2.00 · 22.2%
Sm
5.00 · 55.6%
Ho
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
0.0141
eV/atom
Corrected total energy
-41.9125
eV
Raw total energy
-41.9125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_312_spg12

Decomposition

Tb2Ho TbSm4Ho Tb(SmHo3)2

Computed at

2024-05-15 16:42:40.601231

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: agm009586185).

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 agm009586185
data_agm009586185
_cell_length_a     8.02966
_cell_length_b     8.02966
_cell_length_c     10.78638
_cell_angle_alpha  77.16301
_cell_angle_beta   77.16301
_cell_angle_gamma  25.76139
_cell_volume       294.30744
_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 0.00071 0.00071 0.83226 1.00000
  Tb2 Tb 0.99929 0.99929 0.16774 1.00000
  Sm1 Sm 0.33274 0.33274 0.72101 1.00000
  Sm2 Sm 0.66726 0.66726 0.27899 1.00000
  Sm3 Sm 0.66570 0.66570 0.94398 1.00000
  Sm4 Sm 0.33430 0.33430 0.05602 1.00000
  Sm5 Sm 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.66677 0.66677 0.61037 1.00000
  Ho2 Ho 0.33323 0.33323 0.38963 1.00000
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