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YTi12Nb5

Alexandria ALEX

Alex-ID: agm066288591 · Space group: Cmmm (#65)

Basic Information

Formula
YTi12Nb5
Alex-ID
agm066288591
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
325.48
ų
Cell a
7.5695
Å
Cell b
7.5695
Å
Cell c
9.5532
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTi12Nb5
Y
1.00 · 5.6%
Ti
12.00 · 66.7%
Nb
5.00 · 27.8%

Energy & Stability

Energy above hull
0.1100
eV/atom
Formation energy
0.1042
eV/atom
Corrected total energy
-149.6749
eV
Raw total energy
-149.6749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
32.4856
Total magnetisation
1.0657
μB

Additional Information

Prototype ID

AB5C12_50_spg2

Decomposition

TiNb7 Y Ti

Computed at

2024-10-15 14:10:47.683871

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: agm066288591).

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 agm066288591
data_agm066288591
_cell_length_a     7.56948
_cell_length_b     7.56948
_cell_length_c     9.55322
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.51475
_cell_volume       325.47528
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.85000 1.00000
  Ti2 Ti 0.00000 0.00000 0.15000 1.00000
  Ti3 Ti 0.50000 0.50000 0.30059 1.00000
  Ti4 Ti 0.50000 0.50000 0.69941 1.00000
  Ti5 Ti 0.17920 0.82080 0.33511 1.00000
  Ti6 Ti 0.17920 0.82080 0.66489 1.00000
  Ti7 Ti 0.82080 0.17920 0.33511 1.00000
  Ti8 Ti 0.82080 0.17920 0.66489 1.00000
  Ti9 Ti 0.32785 0.67215 0.15734 1.00000
  Ti10 Ti 0.67215 0.32785 0.15734 1.00000
  Ti11 Ti 0.32785 0.67215 0.84266 1.00000
  Ti12 Ti 0.67215 0.32785 0.84266 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.16410 0.83590 0.00000 1.00000
  Nb3 Nb 0.83590 0.16410 0.00000 1.00000
  Nb4 Nb 0.65815 0.34185 0.50000 1.00000
  Nb5 Nb 0.34185 0.65815 0.50000 1.00000
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