Navigation

HEAS Data Platform · Materials Science Database

Ti2Nb3Au

Alexandria ALEX

Alex-ID: agm005806598 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Nb3Au
Alex-ID
agm005806598
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.98
ų
Cell a
4.5538
Å
Cell b
7.3860
Å
Cell c
7.3291
Å
α angle
101.30
°
β angle
108.09
°
γ angle
107.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Nb3Au
Ti
4.00 · 33.3%
Nb
6.00 · 50.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1169
eV/atom
Formation energy
-0.0898
eV/atom
Corrected total energy
-99.6304
eV
Raw total energy
-99.6304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
14.6032
Total magnetisation
1.3787
μB

Additional Information

Prototype ID

AB2C3_1032_spg12

Decomposition

Ti2Nb2Au Nb15Au Ti3Au

Computed at

2023-08-29 23:00:28.566547

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: agm005806598).

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 agm005806598
data_agm005806598
_cell_length_a     4.55381
_cell_length_b     7.38596
_cell_length_c     7.32906
_cell_angle_alpha  101.29651
_cell_angle_beta   108.09272
_cell_angle_gamma  107.96691
_cell_volume       210.97690
_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
  Ti1 Ti 0.32816 0.78616 0.87058 1.00000
  Ti2 Ti 0.67184 0.21384 0.12942 1.00000
  Ti3 Ti 0.33506 0.04470 0.62509 1.00000
  Ti4 Ti 0.66494 0.95530 0.37491 1.00000
  Nb1 Nb 0.33573 0.54616 0.12540 1.00000
  Nb2 Nb 0.66886 0.70957 0.62833 1.00000
  Nb3 Nb 0.00714 0.63204 0.38255 1.00000
  Nb4 Nb 0.99286 0.36796 0.61745 1.00000
  Nb5 Nb 0.33114 0.29043 0.37167 1.00000
  Nb6 Nb 0.66427 0.45384 0.87460 1.00000
  Au1 Au 0.00054 0.87377 0.12779 1.00000
  Au2 Au 0.99946 0.12623 0.87221 1.00000
Get direct link