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Tb2Dy12Ho5

Alexandria ALEX

Alex-ID: agm003372941 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy12Ho5
Alex-ID
agm003372941
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
607.03
ų
Cell a
9.1634
Å
Cell b
9.0542
Å
Cell c
8.4849
Å
α angle
91.10
°
β angle
90.00
°
γ angle
120.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy12Ho5
Tb
2.00 · 10.5%
Dy
12.00 · 63.2%
Ho
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1347
eV/atom
Formation energy
0.1304
eV/atom
Corrected total energy
-84.9254
eV
Raw total energy
-84.9254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.0616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Dy5Ho Dy2Ho7 TbDy5

Computed at

2022-02-08 11:14:51.175028

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: agm003372941).

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 agm003372941
data_agm003372941
_cell_length_a     9.16336
_cell_length_b     9.05416
_cell_length_c     8.48488
_cell_angle_alpha  91.10463
_cell_angle_beta   90.00000
_cell_angle_gamma  120.39978
_cell_volume       607.02644
_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 0.67720 0.00000 0.00000 1.00000
  Tb2 Tb 0.32280 1.00000 1.00000 1.00000
  Dy1 Dy 0.91143 0.82286 0.11757 1.00000
  Dy2 Dy 0.02738 0.69265 0.75855 1.00000
  Dy3 Dy 0.66527 0.69265 0.75855 1.00000
  Dy4 Dy 0.17986 0.74537 0.33771 1.00000
  Dy5 Dy 0.56551 0.74537 0.33771 1.00000
  Dy6 Dy 0.44166 0.88332 0.66510 1.00000
  Dy7 Dy 0.55834 0.11668 0.33490 1.00000
  Dy8 Dy 0.82014 0.25463 0.66229 1.00000
  Dy9 Dy 0.43449 0.25463 0.66229 1.00000
  Dy10 Dy 0.97262 0.30735 0.24145 1.00000
  Dy11 Dy 0.33473 0.30735 0.24145 1.00000
  Dy12 Dy 0.08857 0.17714 0.88243 1.00000
  Ho1 Ho 0.23139 0.46278 0.57299 1.00000
  Ho2 Ho 0.30049 0.60098 0.98641 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.69951 0.39902 0.01359 1.00000
  Ho5 Ho 0.76861 0.53722 0.42701 1.00000
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