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Tb2Dy3Y6In

Alexandria ALEX

Alex-ID: agm004630656 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy3Y6In
Alex-ID
agm004630656
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.49
ų
Cell a
6.1105
Å
Cell b
6.1105
Å
Cell c
11.6735
Å
α angle
95.03
°
β angle
95.03
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy3Y6In
Tb
2.00 · 16.7%
Dy
3.00 · 25.0%
Y
6.00 · 50.0%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
-0.0399
eV/atom
Corrected total energy
-65.1028
eV
Raw total energy
-65.1028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
17.2027
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Tb5Dy DyY5 TbDy5 Y2In

Computed at

2022-06-30 19:57:57.827736

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: agm004630656).

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 agm004630656
data_agm004630656
_cell_length_a     6.11051
_cell_length_b     6.11051
_cell_length_c     11.67346
_cell_angle_alpha  95.02715
_cell_angle_beta   95.02715
_cell_angle_gamma  120.03489
_cell_volume       371.49304
_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 0.33387 0.66613 0.00000 1.00000
  Tb2 Tb 0.66613 0.33387 0.00000 1.00000
  Dy1 Dy 0.16653 0.83347 0.50000 1.00000
  Dy2 Dy 0.83347 0.16653 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.91836 0.59056 0.75330 1.00000
  Y2 Y 0.75398 0.75398 0.24789 1.00000
  Y3 Y 0.08164 0.40944 0.24670 1.00000
  Y4 Y 0.59056 0.91836 0.75330 1.00000
  Y5 Y 0.24602 0.24602 0.75211 1.00000
  Y6 Y 0.40944 0.08164 0.24670 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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