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Tb2HoTmSc5

Alexandria ALEX

Alex-ID: agm005162502 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tb2HoTmSc5
Alex-ID
agm005162502
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
507.67
ų
Cell a
5.3180
Å
Cell b
9.6017
Å
Cell c
10.3470
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2HoTmSc5
Tb
4.00 · 22.2%
Ho
2.00 · 11.1%
Tm
2.00 · 11.1%
Sc
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1894
eV/atom
Formation energy
0.1628
eV/atom
Corrected total energy
-97.0144
eV
Raw total energy
-97.0144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
31.2416
Total magnetisation
0.0056
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

HoTm17 Tb2HoSc5 TbTm15 Sc

Computed at

2023-01-19 13:53:56.142512

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: agm005162502).

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 agm005162502
data_agm005162502
_cell_length_a     5.31797
_cell_length_b     9.60175
_cell_length_c     10.34697
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.07689
_cell_volume       507.67200
_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 0.88682 0.77363 0.82297 1.00000
  Tb2 Tb 0.10724 0.21448 0.73329 1.00000
  Tb3 Tb 0.11318 0.22637 0.32297 1.00000
  Tb4 Tb 0.89276 0.78552 0.23329 1.00000
  Ho1 Ho 0.79230 0.58460 0.50851 1.00000
  Ho2 Ho 0.20770 0.41540 0.00851 1.00000
  Tm1 Tm 0.58300 0.16599 0.96181 1.00000
  Tm2 Tm 0.41700 0.83401 0.46181 1.00000
  Sc1 Sc 0.39891 0.79783 0.02259 1.00000
  Sc2 Sc 0.71282 0.42564 0.79686 1.00000
  Sc3 Sc 0.47864 0.95727 0.73538 1.00000
  Sc4 Sc 0.29886 0.59771 0.70929 1.00000
  Sc5 Sc 0.97894 0.95788 0.53327 1.00000
  Sc6 Sc 0.60109 0.20217 0.52259 1.00000
  Sc7 Sc 0.28718 0.57436 0.29686 1.00000
  Sc8 Sc 0.52136 0.04273 0.23538 1.00000
  Sc9 Sc 0.70114 0.40229 0.20929 1.00000
  Sc10 Sc 0.02106 0.04212 0.03327 1.00000
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