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Tb4Dy2Ho5

Alexandria ALEX

Alex-ID: agm005652248 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Dy2Ho5
Alex-ID
agm005652248
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.08
ų
Cell a
3.6315
Å
Cell b
9.8639
Å
Cell c
12.6020
Å
α angle
123.94
°
β angle
81.74
°
γ angle
111.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Dy2Ho5
Tb
4.00 · 36.4%
Dy
2.00 · 18.2%
Ho
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
0.0606
eV/atom
Corrected total energy
-49.9630
eV
Raw total energy
-49.9630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_290_spg12

Decomposition

Tb2DyHo6 Tb2Ho TbDy5

Computed at

2023-06-22 16:54:55.180540

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: agm005652248).

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 agm005652248
data_agm005652248
_cell_length_a     3.63150
_cell_length_b     9.86390
_cell_length_c     12.60199
_cell_angle_alpha  123.93837
_cell_angle_beta   81.74194
_cell_angle_gamma  111.60380
_cell_volume       347.07719
_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 0.75383 0.42604 0.34369 1.00000
  Tb2 Tb 0.32487 0.35247 0.05504 1.00000
  Tb3 Tb 0.24617 0.57396 0.65631 1.00000
  Tb4 Tb 0.67513 0.64753 0.94496 1.00000
  Dy1 Dy 0.89046 0.27623 0.77135 1.00000
  Dy2 Dy 0.10954 0.72377 0.22865 1.00000
  Ho1 Ho 0.92245 0.04037 0.23659 1.00000
  Ho2 Ho 0.07755 0.95963 0.76341 1.00000
  Ho3 Ho 0.57868 0.82815 0.49806 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Ho5 Ho 0.42132 0.17185 0.50194 1.00000
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