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Tb2DyHo4

Alexandria ALEX

Alex-ID: agm041550100 · Space group: R-3m (#166)

Basic Information

Formula
Tb2DyHo4
Alex-ID
agm041550100
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
220.78
ų
Cell a
19.6147
Å
Cell b
19.6147
Å
Cell c
19.6147
Å
α angle
10.58
°
β angle
10.58
°
γ angle
10.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2DyHo4
Tb
2.00 · 28.6%
Dy
1.00 · 14.3%
Ho
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-32.0471
eV
Raw total energy
-32.0471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.2255
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

AB2C4_8_spg166

Decomposition

Tb2DyHo6 Tb2Ho TbDy5

Computed at

2025-04-19 10:35:41

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: agm041550100).

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 agm041550100
data_agm041550100
_cell_length_a     19.61472
_cell_length_b     19.61472
_cell_length_c     19.61472
_cell_angle_alpha  10.57589
_cell_angle_beta   10.57589
_cell_angle_gamma  10.57589
_cell_volume       220.77981
_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 0.59543 0.59543 0.59543 1.00000
  Tb2 Tb 0.40457 0.40457 0.40457 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.69027 0.69027 0.69027 1.00000
  Ho2 Ho 0.30973 0.30973 0.30973 1.00000
  Ho3 Ho 0.21470 0.21470 0.21470 1.00000
  Ho4 Ho 0.78530 0.78530 0.78530 1.00000
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