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Tb2SmHo5Sc

Alexandria ALEX

Alex-ID: agm005162274 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tb2SmHo5Sc
Alex-ID
agm005162274
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
565.10
ų
Cell a
5.5437
Å
Cell b
10.2191
Å
Cell c
10.3637
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmHo5Sc
Tb
4.00 · 22.2%
Sm
2.00 · 11.1%
Ho
10.00 · 55.6%
Sc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1783
eV/atom
Formation energy
0.1688
eV/atom
Corrected total energy
-83.3856
eV
Raw total energy
-83.3856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
27.7690
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Tb2SmHo6 Tb2Ho Tb(SmHo3)2 Tb2HoSc5

Computed at

2023-01-19 13:54:12.414250

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: agm005162274).

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 agm005162274
data_agm005162274
_cell_length_a     5.54366
_cell_length_b     10.21909
_cell_length_c     10.36366
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.73807
_cell_volume       565.10318
_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 0.88848 0.77696 0.81445 1.00000
  Tb2 Tb 0.11381 0.22761 0.73530 1.00000
  Tb3 Tb 0.11152 0.22304 0.31445 1.00000
  Tb4 Tb 0.88619 0.77239 0.23530 1.00000
  Sm1 Sm 0.58772 0.17545 0.95508 1.00000
  Sm2 Sm 0.41228 0.82455 0.45508 1.00000
  Ho1 Ho 0.37659 0.75317 0.02013 1.00000
  Ho2 Ho 0.72329 0.44658 0.82134 1.00000
  Ho3 Ho 0.48116 0.96233 0.73897 1.00000
  Ho4 Ho 0.29848 0.59697 0.70509 1.00000
  Ho5 Ho 0.98164 0.96329 0.51915 1.00000
  Ho6 Ho 0.62341 0.24683 0.52013 1.00000
  Ho7 Ho 0.27671 0.55342 0.32134 1.00000
  Ho8 Ho 0.51884 0.03767 0.23897 1.00000
  Ho9 Ho 0.70152 0.40303 0.20509 1.00000
  Ho10 Ho 0.01836 0.03671 0.01915 1.00000
  Sc1 Sc 0.80380 0.60760 0.51446 1.00000
  Sc2 Sc 0.19620 0.39240 0.01446 1.00000
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