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TbY5Ho2Sc

Alexandria ALEX

Alex-ID: agm005152858 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TbY5Ho2Sc
Alex-ID
agm005152858
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
572.22
ų
Cell a
5.5268
Å
Cell b
10.4256
Å
Cell c
10.2993
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY5Ho2Sc
Tb
2.00 · 11.1%
Y
10.00 · 55.6%
Ho
4.00 · 22.2%
Sc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1745
eV/atom
Formation energy
0.1647
eV/atom
Corrected total energy
-101.9079
eV
Raw total energy
-101.9079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
32.8298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Tb5YHo12 Tb2HoSc5 Tb2Ho Y5Ho

Computed at

2023-01-19 13:53:54.562537

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: agm005152858).

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 agm005152858
data_agm005152858
_cell_length_a     5.52675
_cell_length_b     10.42558
_cell_length_c     10.29931
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.37037
_cell_volume       572.21619
_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 0.59269 0.18538 0.94876 1.00000
  Tb2 Tb 0.40731 0.81462 0.44876 1.00000
  Y1 Y 0.37064 0.74127 0.02195 1.00000
  Y2 Y 0.72961 0.45922 0.83187 1.00000
  Y3 Y 0.48162 0.96324 0.73830 1.00000
  Y4 Y 0.30059 0.60119 0.70199 1.00000
  Y5 Y 0.98351 0.96703 0.51499 1.00000
  Y6 Y 0.62936 0.25873 0.52195 1.00000
  Y7 Y 0.27039 0.54078 0.33187 1.00000
  Y8 Y 0.51838 0.03676 0.23830 1.00000
  Y9 Y 0.69941 0.39881 0.20199 1.00000
  Y10 Y 0.01649 0.03297 0.01499 1.00000
  Ho1 Ho 0.88988 0.77977 0.81252 1.00000
  Ho2 Ho 0.11581 0.23161 0.73541 1.00000
  Ho3 Ho 0.11012 0.22023 0.31252 1.00000
  Ho4 Ho 0.88419 0.76839 0.23541 1.00000
  Sc1 Sc 0.80889 0.61779 0.51819 1.00000
  Sc2 Sc 0.19111 0.38221 0.01819 1.00000
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