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Ti4Au2N

Alexandria ALEX

Alex-ID: agm003450147 · Space group: Pbam (#55)

Basic Information

Formula
Ti4Au2N
Alex-ID
agm003450147
Elements
3
Sites
14
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
220.43
ų
Cell a
3.1094
Å
Cell b
7.1899
Å
Cell c
9.8601
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Au2N
Ti
8.00 · 57.1%
Au
4.00 · 28.6%
N
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1365
eV/atom
Formation energy
-0.7676
eV/atom
Corrected total energy
-102.9207
eV
Raw total energy
-102.9207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
7.5487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_703_spg55

Decomposition

TiAu Ti3AuN

Computed at

2022-02-18 09:09:34.798539

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: agm003450147).

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 agm003450147
data_agm003450147
_cell_length_a     3.10938
_cell_length_b     7.18988
_cell_length_c     9.86013
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.43363
_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 0.00000 0.64152 0.81873 1.00000
  Ti2 Ti 0.00000 0.35848 0.18127 1.00000
  Ti3 Ti 0.00000 0.14152 0.68127 1.00000
  Ti4 Ti 0.00000 0.85848 0.31873 1.00000
  Ti5 Ti 0.50000 0.83249 0.56726 1.00000
  Ti6 Ti 0.50000 0.16751 0.43274 1.00000
  Ti7 Ti 0.50000 0.66751 0.06726 1.00000
  Ti8 Ti 0.50000 0.33249 0.93274 1.00000
  Au1 Au 0.50000 0.95240 0.86371 1.00000
  Au2 Au 0.50000 0.04760 0.13629 1.00000
  Au3 Au 0.50000 0.45240 0.63629 1.00000
  Au4 Au 0.50000 0.54760 0.36371 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.50000 0.00000 1.00000
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