Navigation

HEAS Data Platform · Materials Science Database

Ti3AuN

Alexandria ALEX

Alex-ID: agm003109130 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ti3AuN
Alex-ID
agm003109130
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
159.09
ų
Cell a
7.1937
Å
Cell b
7.1937
Å
Cell c
7.1937
Å
α angle
43.35
°
β angle
43.35
°
γ angle
43.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3AuN
N
2.00 · 20.0%
Au
2.00 · 20.0%
Ti
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2817
eV/atom
Formation energy
-0.8163
eV/atom
Corrected total energy
-77.9922
eV
Raw total energy
-77.9922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

Ti3AuN

Computed at

2016-02-15 06:13:13

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: agm003109130).

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 agm003109130
data_agm003109130
_cell_length_a     7.19366
_cell_length_b     7.19366
_cell_length_c     7.19366
_cell_angle_alpha  43.34584
_cell_angle_beta   43.34584
_cell_angle_gamma  43.34584
_cell_volume       159.08658
_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
  N1 N 0.16003 0.16003 0.16003 1.00000
  N2 N 0.83997 0.83997 0.83997 1.00000
  Au1 Au 0.33773 0.33773 0.33773 1.00000
  Au2 Au 0.66227 0.66227 0.66227 1.00000
  Ti1 Ti 0.45617 0.09870 0.77729 1.00000
  Ti2 Ti 0.09870 0.77729 0.45617 1.00000
  Ti3 Ti 0.22271 0.54383 0.90130 1.00000
  Ti4 Ti 0.90130 0.22271 0.54383 1.00000
  Ti5 Ti 0.54383 0.90130 0.22271 1.00000
  Ti6 Ti 0.77729 0.45617 0.09870 1.00000
Get direct link