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Tb5DyHo12

Alexandria ALEX

Alex-ID: agm064077259 · Space group: C2/m (#12)

Basic Information

Formula
Tb5DyHo12
Alex-ID
agm064077259
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
559.72
ų
Cell a
6.1598
Å
Cell b
6.1598
Å
Cell c
17.1572
Å
α angle
86.57
°
β angle
86.57
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5DyHo12
Tb
5.00 · 27.8%
Dy
1.00 · 5.6%
Ho
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.0016
eV/atom
Corrected total energy
-82.7362
eV
Raw total energy
-82.7362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
22.4145
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB5C12_2_spg12

Decomposition

Tb2DyHo6 Tb2Ho7 Tb2Ho

Computed at

2024-11-09 04:50:17.116938

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: agm064077259).

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 agm064077259
data_agm064077259
_cell_length_a     6.15979
_cell_length_b     6.15979
_cell_length_c     17.15721
_cell_angle_alpha  86.57274
_cell_angle_beta   86.57274
_cell_angle_gamma  120.00194
_cell_volume       559.72321
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.83328 0.16672 0.50000 1.00000
  Tb3 Tb 0.16672 0.83328 0.50000 1.00000
  Tb4 Tb 0.33334 0.66666 0.00000 1.00000
  Tb5 Tb 0.66666 0.33334 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.88880 0.88880 0.33253 1.00000
  Ho2 Ho 0.11120 0.11120 0.66747 1.00000
  Ho3 Ho 0.61094 0.61094 0.16715 1.00000
  Ho4 Ho 0.38906 0.38906 0.83285 1.00000
  Ho5 Ho 0.94408 0.27720 0.16714 1.00000
  Ho6 Ho 0.72280 0.05592 0.83286 1.00000
  Ho7 Ho 0.27720 0.94408 0.16714 1.00000
  Ho8 Ho 0.05592 0.72280 0.83286 1.00000
  Ho9 Ho 0.77785 0.44450 0.66753 1.00000
  Ho10 Ho 0.44450 0.77785 0.66753 1.00000
  Ho11 Ho 0.55550 0.22215 0.33247 1.00000
  Ho12 Ho 0.22215 0.55550 0.33247 1.00000
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