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Tb2Dy3Y

Alexandria ALEX

Alex-ID: agm014733430 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy3Y
Alex-ID
agm014733430
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.68
ų
Cell a
9.4034
Å
Cell b
9.4034
Å
Cell c
10.0500
Å
α angle
57.70
°
β angle
122.30
°
γ angle
149.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy3Y
Tb
4.00 · 33.3%
Dy
6.00 · 50.0%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
0.0191
eV/atom
Corrected total energy
-58.8481
eV
Raw total energy
-58.8481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
15.8434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2184_spg2

Decomposition

DyY5 Tb5Dy TbDy5

Computed at

2025-04-15 11:08:16

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: agm014733430).

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 agm014733430
data_agm014733430
_cell_length_a     9.40344
_cell_length_b     9.40344
_cell_length_c     10.04999
_cell_angle_alpha  57.70102
_cell_angle_beta   122.29898
_cell_angle_gamma  149.01898
_cell_volume       380.68443
_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 0.75006 0.24994 0.37525 1.00000
  Tb2 Tb 0.24994 0.75006 0.62475 1.00000
  Tb3 Tb 0.08338 0.91662 0.20922 1.00000
  Tb4 Tb 0.91662 0.08338 0.79078 1.00000
  Dy1 Dy 0.74999 0.25001 0.87477 1.00000
  Dy2 Dy 0.91639 0.08361 0.29221 1.00000
  Dy3 Dy 0.58339 0.41661 0.45920 1.00000
  Dy4 Dy 0.25001 0.74999 0.12523 1.00000
  Dy5 Dy 0.41661 0.58339 0.54080 1.00000
  Dy6 Dy 0.08361 0.91639 0.70779 1.00000
  Y1 Y 0.58364 0.41636 0.95781 1.00000
  Y2 Y 0.41636 0.58364 0.04219 1.00000
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