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TbY2(HoSc)2

Alexandria ALEX

Alex-ID: agm017396658 · Space group: C2/m (#12)

Basic Information

Formula
TbY2(HoSc)2
Alex-ID
agm017396658
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.19
ų
Cell a
8.2887
Å
Cell b
8.2887
Å
Cell c
8.4846
Å
α angle
61.58
°
β angle
118.42
°
γ angle
155.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2(HoSc)2
Tb
1.00 · 14.3%
Y
2.00 · 28.6%
Ho
2.00 · 28.6%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
0.0263
eV/atom
Corrected total energy
-39.1946
eV
Raw total energy
-39.1946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9906
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB2C2D2_58_spg2

Decomposition

Tb5YHo12 Tb2HoSc5 Y5Ho TbHo8

Computed at

2025-05-28 02:42:30

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: agm017396658).

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 agm017396658
data_agm017396658
_cell_length_a     8.28871
_cell_length_b     8.28871
_cell_length_c     8.48464
_cell_angle_alpha  61.58173
_cell_angle_beta   118.41827
_cell_angle_gamma  155.86875
_cell_volume       208.18929
_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 0.00000 0.50000 1.00000
  Y1 Y 0.63682 0.36318 0.32308 1.00000
  Y2 Y 0.36318 0.63682 0.67692 1.00000
  Ho1 Ho 0.70385 0.29615 0.79711 1.00000
  Ho2 Ho 0.29615 0.70385 0.20289 1.00000
  Sc1 Sc 0.07000 0.93000 0.93260 1.00000
  Sc2 Sc 0.93000 0.07000 0.06740 1.00000
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