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TbDy3Y2

Alexandria ALEX

Alex-ID: agm012241069 · Space group: C2/m (#12)

Basic Information

Formula
TbDy3Y2
Alex-ID
agm012241069
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.10
ų
Cell a
9.4079
Å
Cell b
9.4079
Å
Cell c
10.0514
Å
α angle
57.71
°
β angle
122.29
°
γ angle
149.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy3Y2
Tb
2.00 · 16.7%
Dy
6.00 · 50.0%
Y
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
0.0204
eV/atom
Corrected total energy
-62.4950
eV
Raw total energy
-62.4950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
16.3329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1201_spg12

Decomposition

DyY5 Tb5Dy TbDy5

Computed at

2025-04-15 10:49:31

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: agm012241069).

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 agm012241069
data_agm012241069
_cell_length_a     9.40789
_cell_length_b     9.40789
_cell_length_c     10.05138
_cell_angle_alpha  57.70873
_cell_angle_beta   122.29127
_cell_angle_gamma  149.02231
_cell_volume       381.09841
_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 0.58306 0.41694 0.95657 1.00000
  Tb2 Tb 0.41694 0.58306 0.04343 1.00000
  Dy1 Dy 0.74991 0.25009 0.87615 1.00000
  Dy2 Dy 0.91686 0.08314 0.29213 1.00000
  Dy3 Dy 0.58314 0.41686 0.45963 1.00000
  Dy4 Dy 0.25009 0.74991 0.12385 1.00000
  Dy5 Dy 0.41686 0.58314 0.54037 1.00000
  Dy6 Dy 0.08314 0.91686 0.70787 1.00000
  Y1 Y 0.74991 0.25009 0.37380 1.00000
  Y2 Y 0.25009 0.74991 0.62620 1.00000
  Y3 Y 0.08325 0.91675 0.20860 1.00000
  Y4 Y 0.91675 0.08325 0.79140 1.00000
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