Navigation

HEAS Data Platform · Materials Science Database

Y2Ti8Nb3

Alexandria ALEX

Alex-ID: agm017259300 · Space group: P-1 (#2)

Basic Information

Formula
Y2Ti8Nb3
Alex-ID
agm017259300
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
252.42
ų
Cell a
5.5271
Å
Cell b
5.6286
Å
Cell c
8.3721
Å
α angle
91.09
°
β angle
102.57
°
γ angle
96.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ti8Nb3
Y
2.00 · 15.4%
Ti
8.00 · 61.5%
Nb
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1369
eV/atom
Formation energy
0.1321
eV/atom
Corrected total energy
-104.5775
eV
Raw total energy
-104.5775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_143_spg12

Decomposition

TiNb7 Y Ti

Computed at

2024-10-22 23:03:09.966685

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: agm017259300).

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 agm017259300
data_agm017259300
_cell_length_a     5.52712
_cell_length_b     5.62857
_cell_length_c     8.37215
_cell_angle_alpha  91.09017
_cell_angle_beta   102.57066
_cell_angle_gamma  96.32446
_cell_volume       252.41650
_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 0.76000 0.13073 0.46325 1.00000
  Y2 Y 0.24000 0.86927 0.53675 1.00000
  Ti1 Ti 0.09278 0.95179 0.86363 1.00000
  Ti2 Ti 0.90722 0.04821 0.13637 1.00000
  Ti3 Ti 0.21142 0.40918 0.71361 1.00000
  Ti4 Ti 0.78858 0.59082 0.28639 1.00000
  Ti5 Ti 0.35807 0.81691 0.18348 1.00000
  Ti6 Ti 0.28832 0.39501 0.36194 1.00000
  Ti7 Ti 0.71168 0.60499 0.63806 1.00000
  Ti8 Ti 0.64193 0.18309 0.81652 1.00000
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.44111 0.28032 0.07940 1.00000
  Nb3 Nb 0.55889 0.71968 0.92060 1.00000
Get direct link