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DyTi4Nb5

Alexandria ALEX

Alex-ID: agm059869232 · Space group: P4/mmm (#123)

Basic Information

Formula
DyTi4Nb5
Alex-ID
agm059869232
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
186.39
ų
Cell a
3.3065
Å
Cell b
3.3065
Å
Cell c
17.0486
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTi4Nb5
Dy
1.00 · 10.0%
Ti
4.00 · 40.0%
Nb
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1412
eV/atom
Formation energy
0.1308
eV/atom
Corrected total energy
-85.2238
eV
Raw total energy
-85.2237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

TiNb7 Dy Ti

Computed at

2024-10-15 14:11:58.078453

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: agm059869232).

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 agm059869232
data_agm059869232
_cell_length_a     3.30649
_cell_length_b     3.30649
_cell_length_c     17.04856
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.38935
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.21565 1.00000
  Ti2 Ti 0.00000 0.00000 0.40622 1.00000
  Ti3 Ti 0.00000 0.00000 0.59378 1.00000
  Ti4 Ti 0.00000 0.00000 0.78435 1.00000
  Nb1 Nb 0.50000 0.50000 0.12872 1.00000
  Nb2 Nb 0.50000 0.50000 0.30943 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  Nb4 Nb 0.50000 0.50000 0.69057 1.00000
  Nb5 Nb 0.50000 0.50000 0.87128 1.00000
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