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Ti2AuN

Alexandria ALEX

Alex-ID: agm002292136 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ti2AuN
Alex-ID
agm002292136
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
108.34
ų
Cell a
3.0139
Å
Cell b
4.3072
Å
Cell c
8.4804
Å
α angle
90.00
°
β angle
100.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2AuN
N
2.00 · 25.0%
Au
2.00 · 25.0%
Ti
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2349
eV/atom
Corrected total energy
-63.9187
eV
Raw total energy
-63.9187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
2.5376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_72_spg63

Decomposition

Ti2AuN

Computed at

2018-09-27 11:30:49

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: agm002292136).

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 agm002292136
data_agm002292136
_cell_length_a     3.01391
_cell_length_b     4.30719
_cell_length_c     8.48037
_cell_angle_alpha  90.00000
_cell_angle_beta   100.23538
_cell_angle_gamma  90.00000
_cell_volume       108.33593
_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 0.79983 0.75000 0.59966 1.00000
  N2 N 0.20017 0.25000 0.40034 1.00000
  Au1 Au 0.05154 0.75000 0.10100 1.00000
  Au2 Au 0.94846 0.25000 0.89900 1.00000
  Ti1 Ti 0.61446 0.25000 0.22911 1.00000
  Ti2 Ti 0.38554 0.75000 0.77089 1.00000
  Ti3 Ti 0.78426 0.25000 0.56891 1.00000
  Ti4 Ti 0.21574 0.75000 0.43109 1.00000
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