Navigation

HEAS Data Platform · Materials Science Database

Ti2AuC

Alexandria ALEX

Alex-ID: agm002809936 · Space group: I-42d (#122)

Basic Information

Formula
Ti2AuC
Alex-ID
agm002809936
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
126.34
ų
Cell a
6.1050
Å
Cell b
6.1050
Å
Cell c
5.4888
Å
α angle
56.21
°
β angle
56.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2AuC
C
2.00 · 25.0%
Au
2.00 · 25.0%
Ti
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5286
eV/atom
Formation energy
-0.1238
eV/atom
Corrected total energy
-57.5723
eV
Raw total energy
-57.5723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2711
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_159_spg122

Decomposition

Ti6C5 Ti3AuC TiAu2

Computed at

2016-12-17 06:45:31

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: agm002809936).

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 agm002809936
data_agm002809936
_cell_length_a     6.10498
_cell_length_b     6.10498
_cell_length_c     5.48876
_cell_angle_alpha  56.21104
_cell_angle_beta   56.21104
_cell_angle_gamma  90.00000
_cell_volume       126.34220
_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
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.54168 0.12500 0.25000 1.00000
  Ti2 Ti 0.20832 0.62500 0.25000 1.00000
  Ti3 Ti 0.37500 0.45832 0.75000 1.00000
  Ti4 Ti 0.87500 0.79168 0.75000 1.00000
Get direct link