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Dy(Ti6Nb)2

Alexandria ALEX

Alex-ID: agm021015639 · Space group: C2/m (#12)

Basic Information

Formula
Dy(Ti6Nb)2
Alex-ID
agm021015639
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.84
ų
Cell a
20.9450
Å
Cell b
20.9450
Å
Cell c
2.8838
Å
α angle
88.75
°
β angle
88.75
°
γ angle
12.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Ti6Nb)2
Dy
1.00 · 6.7%
Ti
12.00 · 80.0%
Nb
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
0.0786
eV/atom
Corrected total energy
-118.3035
eV
Raw total energy
-118.3035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_198_spg65

Decomposition

TiNb7 Dy Ti

Computed at

2024-10-15 17:25:24.301103

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: agm021015639).

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 agm021015639
data_agm021015639
_cell_length_a     20.94503
_cell_length_b     20.94503
_cell_length_c     2.88380
_cell_angle_alpha  88.75034
_cell_angle_beta   88.75034
_cell_angle_gamma  12.36498
_cell_volume       270.84246
_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
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.89358 0.89358 0.96082 1.00000
  Ti2 Ti 0.95785 0.95785 0.00919 1.00000
  Ti3 Ti 0.42622 0.42622 0.50950 1.00000
  Ti4 Ti 0.17003 0.17003 0.48625 1.00000
  Ti5 Ti 0.57378 0.57378 0.49050 1.00000
  Ti6 Ti 0.29737 0.29737 0.97618 1.00000
  Ti7 Ti 0.04215 0.04215 0.99081 1.00000
  Ti8 Ti 0.76596 0.76596 0.48475 1.00000
  Ti9 Ti 0.70263 0.70263 0.02382 1.00000
  Ti10 Ti 0.82997 0.82997 0.51375 1.00000
  Ti11 Ti 0.23404 0.23404 0.51525 1.00000
  Ti12 Ti 0.10642 0.10642 0.03918 1.00000
  Nb1 Nb 0.63862 0.63862 0.72657 1.00000
  Nb2 Nb 0.36138 0.36138 0.27343 1.00000
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