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Tb2Dy3Ho

Alexandria ALEX

Alex-ID: agm034136240 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2Dy3Ho
Alex-ID
agm034136240
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
375.63
ų
Cell a
7.9091
Å
Cell b
7.9091
Å
Cell c
10.0096
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy3Ho
Tb
4.00 · 33.3%
Dy
6.00 · 50.0%
Ho
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
0.0189
eV/atom
Corrected total energy
-55.0816
eV
Raw total energy
-55.0816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
15.5986
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Tb2DyHo6 Tb2Ho TbDy5

Computed at

2025-04-15 10:17:54

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: agm034136240).

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 agm034136240
data_agm034136240
_cell_length_a     7.90914
_cell_length_b     7.90914
_cell_length_c     10.00957
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.13595
_cell_volume       375.63450
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.83335 0.16665 0.50000 1.00000
  Tb4 Tb 0.16665 0.83335 0.50000 1.00000
  Dy1 Dy 0.33327 0.66673 0.75060 1.00000
  Dy2 Dy 0.00000 0.00000 0.24928 1.00000
  Dy3 Dy 0.66673 0.33327 0.24940 1.00000
  Dy4 Dy 0.33327 0.66673 0.24940 1.00000
  Dy5 Dy 0.66673 0.33327 0.75060 1.00000
  Dy6 Dy 0.00000 0.00000 0.75072 1.00000
  Ho1 Ho 0.83307 0.16693 0.00000 1.00000
  Ho2 Ho 0.16693 0.83307 0.00000 1.00000
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