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Tb2Dy2Ho3

Alexandria ALEX

Alex-ID: agm009854583 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy2Ho3
Alex-ID
agm009854583
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.86
ų
Cell a
6.1115
Å
Cell b
6.1115
Å
Cell c
7.8999
Å
α angle
82.57
°
β angle
82.57
°
γ angle
48.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy2Ho3
Tb
2.00 · 28.6%
Dy
2.00 · 28.6%
Ho
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
0.0195
eV/atom
Corrected total energy
-32.0713
eV
Raw total energy
-32.0713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_195_spg12

Decomposition

Tb2DyHo6 Tb2Ho TbDy5

Computed at

2024-05-15 18:44:29.691391

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: agm009854583).

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 agm009854583
data_agm009854583
_cell_length_a     6.11151
_cell_length_b     6.11151
_cell_length_c     7.89995
_cell_angle_alpha  82.56680
_cell_angle_beta   82.56680
_cell_angle_gamma  48.23516
_cell_volume       217.86432
_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 0.57136 0.57136 0.28492 1.00000
  Tb2 Tb 0.42864 0.42864 0.71508 1.00000
  Dy1 Dy 0.85707 0.85707 0.42848 1.00000
  Dy2 Dy 0.14293 0.14293 0.57152 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.71427 0.71427 0.85739 1.00000
  Ho3 Ho 0.28573 0.28573 0.14261 1.00000
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