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Tb2Sm4Ho5

Alexandria ALEX

Alex-ID: agm005649980 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sm4Ho5
Alex-ID
agm005649980
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.05
ų
Cell a
5.7032
Å
Cell b
9.2721
Å
Cell c
24.3817
Å
α angle
162.46
°
β angle
96.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm4Ho5
Tb
2.00 · 18.2%
Sm
4.00 · 36.4%
Ho
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0963
eV/atom
Formation energy
0.0918
eV/atom
Corrected total energy
-50.0411
eV
Raw total energy
-50.0411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9456
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

A2B4C5_293_spg12

Decomposition

Tb2Ho TbSm4Ho Tb(SmHo3)2

Computed at

2023-06-22 16:33:49.317522

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: agm005649980).

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 agm005649980
data_agm005649980
_cell_length_a     5.70323
_cell_length_b     9.27215
_cell_length_c     24.38166
_cell_angle_alpha  162.46280
_cell_angle_beta   96.71654
_cell_angle_gamma  90.00000
_cell_volume       358.04835
_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 0.40542 0.19057 0.81085 1.00000
  Tb2 Tb 0.59458 0.80943 0.18915 1.00000
  Sm1 Sm 0.31377 0.37478 0.62754 1.00000
  Sm2 Sm 0.94918 0.00818 0.89836 1.00000
  Sm3 Sm 0.68623 0.62522 0.37246 1.00000
  Sm4 Sm 0.05082 0.99182 0.10164 1.00000
  Ho1 Ho 0.84689 0.13836 0.69378 1.00000
  Ho2 Ho 0.15311 0.86164 0.30622 1.00000
  Ho3 Ho 0.78048 0.44711 0.56096 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Ho5 Ho 0.21952 0.55289 0.43904 1.00000
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