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Tb2Dy5Ho2

Alexandria ALEX

Alex-ID: agm009915249 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy5Ho2
Alex-ID
agm009915249
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.91
ų
Cell a
6.1220
Å
Cell b
6.1220
Å
Cell c
14.5639
Å
α angle
69.49
°
β angle
69.49
°
γ angle
33.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy5Ho2
Tb
2.00 · 22.2%
Dy
5.00 · 55.6%
Ho
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
0.0178
eV/atom
Corrected total energy
-41.2802
eV
Raw total energy
-41.2802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_962_spg12

Decomposition

Tb2DyHo6 Tb2Ho TbDy5

Computed at

2024-05-05 20:08:32.173331

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: agm009915249).

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 agm009915249
data_agm009915249
_cell_length_a     6.12200
_cell_length_b     6.12200
_cell_length_c     14.56394
_cell_angle_alpha  69.48900
_cell_angle_beta   69.48900
_cell_angle_gamma  33.57371
_cell_volume       280.91221
_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 0.33278 0.33278 0.66720 1.00000
  Tb2 Tb 0.66722 0.66722 0.33280 1.00000
  Dy1 Dy 0.88905 0.88905 0.44420 1.00000
  Dy2 Dy 0.11095 0.11095 0.55580 1.00000
  Dy3 Dy 0.44532 0.44532 0.22152 1.00000
  Dy4 Dy 0.55468 0.55468 0.77848 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.77734 0.77734 0.88944 1.00000
  Ho2 Ho 0.22266 0.22266 0.11056 1.00000
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