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Tb2Dy5Ho4

Alexandria ALEX

Alex-ID: agm005652222 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy5Ho4
Alex-ID
agm005652222
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.44
ų
Cell a
3.5266
Å
Cell b
9.3444
Å
Cell c
11.7127
Å
α angle
106.40
°
β angle
81.40
°
γ angle
112.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy5Ho4
Tb
2.00 · 18.2%
Dy
5.00 · 45.5%
Ho
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
0.0189
eV/atom
Corrected total energy
-50.3895
eV
Raw total energy
-50.3895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_541_spg12

Decomposition

Tb2DyHo6 Dy2Ho7 TbDy5

Computed at

2023-06-22 16:09:11.466607

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: agm005652222).

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 agm005652222
data_agm005652222
_cell_length_a     3.52657
_cell_length_b     9.34438
_cell_length_c     11.71275
_cell_angle_alpha  106.40362
_cell_angle_beta   81.40444
_cell_angle_gamma  112.19023
_cell_volume       342.44484
_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 0.86333 0.27315 0.81840 1.00000
  Tb2 Tb 0.13667 0.72685 0.18160 1.00000
  Dy1 Dy 0.95540 0.09137 0.27279 1.00000
  Dy2 Dy 0.04460 0.90863 0.72721 1.00000
  Dy3 Dy 0.59044 0.81752 0.45465 1.00000
  Dy4 Dy 0.50000 0.00000 0.00000 1.00000
  Dy5 Dy 0.40956 0.18248 0.54535 1.00000
  Ho1 Ho 0.77305 0.45442 0.36372 1.00000
  Ho2 Ho 0.31794 0.36372 0.09139 1.00000
  Ho3 Ho 0.22695 0.54558 0.63628 1.00000
  Ho4 Ho 0.68206 0.63628 0.90861 1.00000
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