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TbDy3Ho4

Alexandria ALEX

Alex-ID: agm049890865 · Space group: Pmn2_1 (#31)

Basic Information

Formula
TbDy3Ho4
Alex-ID
agm049890865
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
496.13
ų
Cell a
6.1274
Å
Cell b
7.0850
Å
Cell c
11.4283
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy3Ho4
Tb
2.00 · 12.5%
Dy
6.00 · 37.5%
Ho
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
0.0053
eV/atom
Corrected total energy
-73.4311
eV
Raw total energy
-73.4311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
21.7418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_359_spg31

Decomposition

Tb2DyHo6 Dy2Ho7 TbDy5

Computed at

2025-01-16 08:19:14

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: agm049890865).

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 agm049890865
data_agm049890865
_cell_length_a     6.12739
_cell_length_b     7.08500
_cell_length_c     11.42834
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       496.13334
_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 0.16701 0.06044 0.50000 1.00000
  Tb2 Tb 0.83299 0.56044 0.00000 1.00000
  Dy1 Dy 0.66695 0.31098 0.50000 1.00000
  Dy2 Dy 0.99972 0.81060 0.25011 1.00000
  Dy3 Dy 0.00028 0.31060 0.24989 1.00000
  Dy4 Dy 0.33305 0.81098 0.00000 1.00000
  Dy5 Dy 0.00028 0.31060 0.75011 1.00000
  Dy6 Dy 0.99972 0.81060 0.74989 1.00000
  Ho1 Ho 0.66708 0.81017 0.50000 1.00000
  Ho2 Ho 0.16713 0.56080 0.50000 1.00000
  Ho3 Ho 0.50031 0.06053 0.24982 1.00000
  Ho4 Ho 0.49969 0.56053 0.25018 1.00000
  Ho5 Ho 0.83287 0.06080 0.00000 1.00000
  Ho6 Ho 0.33292 0.31017 0.00000 1.00000
  Ho7 Ho 0.49969 0.56053 0.74982 1.00000
  Ho8 Ho 0.50031 0.06053 0.75018 1.00000
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