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TbYHo3

Alexandria ALEX

Alex-ID: agm017688289 · Space group: C2/m (#12)

Basic Information

Formula
TbYHo3
Alex-ID
agm017688289
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.91
ų
Cell a
11.1113
Å
Cell b
11.1113
Å
Cell c
8.4342
Å
α angle
72.92
°
β angle
107.08
°
γ angle
161.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbYHo3
Tb
2.00 · 20.0%
Y
2.00 · 20.0%
Ho
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
0.0039
eV/atom
Corrected total energy
-49.6225
eV
Raw total energy
-49.6225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
17.6218
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

ABC3_231_spg2

Decomposition

Tb5YHo12 Y5Ho TbHo8

Computed at

2025-03-13 03:41:30

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: agm017688289).

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 agm017688289
data_agm017688289
_cell_length_a     11.11126
_cell_length_b     11.11126
_cell_length_c     8.43420
_cell_angle_alpha  72.91511
_cell_angle_beta   107.08489
_cell_angle_gamma  161.28778
_cell_volume       318.90908
_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 0.41657 0.58343 0.91633 1.00000
  Tb2 Tb 0.58343 0.41657 0.08367 1.00000
  Y1 Y 0.18309 0.81691 0.88193 1.00000
  Y2 Y 0.81691 0.18309 0.11807 1.00000
  Ho1 Ho 0.01650 0.98350 0.71495 1.00000
  Ho2 Ho 0.98350 0.01650 0.28505 1.00000
  Ho3 Ho 0.61633 0.38367 0.51547 1.00000
  Ho4 Ho 0.38367 0.61633 0.48453 1.00000
  Ho5 Ho 0.78347 0.21653 0.68178 1.00000
  Ho6 Ho 0.21653 0.78347 0.31822 1.00000
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