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TbSm3Ho8

Alexandria ALEX

Alex-ID: agm005960265 · Space group: Immm (#71)

Basic Information

Formula
TbSm3Ho8
Alex-ID
agm005960265
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
411.46
ų
Cell a
8.6218
Å
Cell b
8.6218
Å
Cell c
8.6218
Å
α angle
97.34
°
β angle
136.22
°
γ angle
98.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm3Ho8
Tb
1.00 · 8.3%
Sm
3.00 · 25.0%
Ho
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3108
eV/atom
Formation energy
0.3061
eV/atom
Corrected total energy
-51.7582
eV
Raw total energy
-51.7582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
15.1258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

Sm2Ho7 TbSm4Ho Tb(SmHo3)2

Computed at

2023-09-12 17:59:45

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: agm005960265).

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 agm005960265
data_agm005960265
_cell_length_a     8.62183
_cell_length_b     8.62179
_cell_length_c     8.62184
_cell_angle_alpha  97.34322
_cell_angle_beta   136.21552
_cell_angle_gamma  98.64083
_cell_volume       411.46045
_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 0.00000 1.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.75212 0.25212 1.00000
  Sm2 Sm 0.50000 0.24788 0.74788 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.49860 0.24732 0.25127 1.00000
  Ho2 Ho 0.50140 0.75267 0.74871 1.00000
  Ho3 Ho 0.00395 0.75268 0.25129 1.00000
  Ho4 Ho 0.99605 0.24733 0.74873 1.00000
  Ho5 Ho 0.16843 0.41824 0.24969 1.00000
  Ho6 Ho 0.83157 0.08126 0.24981 1.00000
  Ho7 Ho 0.83146 0.58176 0.75019 1.00000
  Ho8 Ho 0.16854 0.91873 0.75031 1.00000
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