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TbDyHo

Alexandria ALEX

Alex-ID: agm003604155 · Space group: Cmcm (#63)

Basic Information

Formula
TbDyHo
Alex-ID
agm003604155
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
188.19
ų
Cell a
3.4926
Å
Cell b
5.3474
Å
Cell c
10.2254
Å
α angle
90.00
°
β angle
99.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDyHo
Tb
2.00 · 33.3%
Dy
2.00 · 33.3%
Ho
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
0.0555
eV/atom
Corrected total energy
-27.2959
eV
Raw total energy
-27.2959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_684_spg38

Decomposition

Tb2DyHo6 Tb2Ho TbDy5

Computed at

2022-03-15 15:41:00.778910

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: agm003604155).

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 agm003604155
data_agm003604155
_cell_length_a     3.49263
_cell_length_b     5.34737
_cell_length_c     10.22537
_cell_angle_alpha  89.99999
_cell_angle_beta   99.78408
_cell_angle_gamma  90.00006
_cell_volume       188.19500
_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 0.04172 0.25000 0.58370 1.00000
  Tb2 Tb 0.95828 0.75000 0.41630 1.00000
  Dy1 Dy 0.20690 0.25000 0.91449 1.00000
  Dy2 Dy 0.79310 0.75000 0.08551 1.00000
  Ho1 Ho 0.38269 0.25000 0.26393 1.00000
  Ho2 Ho 0.61731 0.75000 0.73607 1.00000
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