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Tb2Dy12Y5

Alexandria ALEX

Alex-ID: agm005657504 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Dy12Y5
Alex-ID
agm005657504
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
602.15
ų
Cell a
6.1517
Å
Cell b
10.6576
Å
Cell c
12.7963
Å
α angle
133.84
°
β angle
94.68
°
γ angle
84.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy12Y5
Tb
2.00 · 10.5%
Dy
12.00 · 63.2%
Y
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
0.0215
eV/atom
Corrected total energy
-96.4170
eV
Raw total energy
-96.4170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.9275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_344_spg2

Decomposition

Dy5Y DyY5 TbDy5

Computed at

2023-06-26 17:55:12.540757

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: agm005657504).

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 agm005657504
data_agm005657504
_cell_length_a     6.15171
_cell_length_b     10.65764
_cell_length_c     12.79631
_cell_angle_alpha  133.84121
_cell_angle_beta   94.68126
_cell_angle_gamma  84.44945
_cell_volume       602.14832
_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 0.57991 0.84314 0.81639 1.00000
  Tb2 Tb 0.42009 0.15686 0.18361 1.00000
  Dy1 Dy 0.94659 0.10527 0.28930 1.00000
  Dy2 Dy 0.10503 0.78946 0.92075 1.00000
  Dy3 Dy 0.63147 0.73775 0.02624 1.00000
  Dy4 Dy 0.20998 0.57810 0.34096 1.00000
  Dy5 Dy 0.68290 0.63197 0.23694 1.00000
  Dy6 Dy 0.52479 0.94694 0.60496 1.00000
  Dy7 Dy 0.47521 0.05306 0.39504 1.00000
  Dy8 Dy 0.79002 0.42190 0.65904 1.00000
  Dy9 Dy 0.31710 0.36803 0.76306 1.00000
  Dy10 Dy 0.89497 0.21054 0.07925 1.00000
  Dy11 Dy 0.36853 0.26225 0.97376 1.00000
  Dy12 Dy 0.05341 0.89473 0.71070 1.00000
  Y1 Y 0.26343 0.47311 0.55285 1.00000
  Y2 Y 0.15903 0.68404 0.13096 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.84097 0.31596 0.86904 1.00000
  Y5 Y 0.73657 0.52689 0.44715 1.00000
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