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TbDyYHo3

Alexandria ALEX

Alex-ID: agm005024751 · Space group: C2/m (#12)

Basic Information

Formula
TbDyYHo3
Alex-ID
agm005024751
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.20
ų
Cell a
5.6975
Å
Cell b
9.8448
Å
Cell c
7.1559
Å
α angle
90.38
°
β angle
90.00
°
γ angle
106.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDyYHo3
Tb
2.00 · 16.7%
Dy
2.00 · 16.7%
Y
2.00 · 16.7%
Ho
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2226
eV/atom
Formation energy
0.2178
eV/atom
Corrected total energy
-56.2554
eV
Raw total energy
-56.2554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
19.4091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_468_spg12

Decomposition

Tb5YHo12 TbDy5 Dy2Ho7 Y5Ho

Computed at

2022-07-07 20:06:18.767827

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: agm005024751).

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 agm005024751
data_agm005024751
_cell_length_a     5.69748
_cell_length_b     9.84481
_cell_length_c     7.15592
_cell_angle_alpha  90.37653
_cell_angle_beta   90.00000
_cell_angle_gamma  106.81992
_cell_volume       384.19927
_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 0.04478 0.08956 0.25223 1.00000
  Tb2 Tb 0.95522 0.91044 0.74777 1.00000
  Dy1 Dy 0.64821 0.29643 0.46053 1.00000
  Dy2 Dy 0.35179 0.70357 0.53947 1.00000
  Y1 Y 0.35230 0.70459 0.96397 1.00000
  Y2 Y 0.64770 0.29541 0.03603 1.00000
  Ho1 Ho 0.83346 0.66692 0.25395 1.00000
  Ho2 Ho 0.78268 0.56536 0.75037 1.00000
  Ho3 Ho 0.47768 0.95536 0.25458 1.00000
  Ho4 Ho 0.21732 0.43464 0.24963 1.00000
  Ho5 Ho 0.52232 0.04464 0.74542 1.00000
  Ho6 Ho 0.16654 0.33308 0.74605 1.00000
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