Navigation

HEAS Data Platform · Materials Science Database

Ti2CdAu

Alexandria ALEX

Alex-ID: agm002897136 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Ti2CdAu
Alex-ID
agm002897136
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
157.20
ų
Cell a
7.5976
Å
Cell b
7.5976
Å
Cell c
6.0231
Å
α angle
50.90
°
β angle
50.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2CdAu
Ti
4.00 · 50.0%
Au
2.00 · 25.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4990
eV/atom
Formation energy
0.2177
eV/atom
Corrected total energy
-38.2402
eV
Raw total energy
-38.2402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
11.5220
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

TiCdAu Ti3Au Cd

Computed at

2023-03-27 05:05:20.134513

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: agm002897136).

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 agm002897136
data_agm002897136
_cell_length_a     7.59756
_cell_length_b     7.59756
_cell_length_c     6.02313
_cell_angle_alpha  50.89831
_cell_angle_beta   50.89831
_cell_angle_gamma  90.00000
_cell_volume       157.19971
_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 0.65234 0.12500 0.25000 1.00000
  Ti2 Ti 0.09766 0.62500 0.25000 1.00000
  Ti3 Ti 0.37500 0.34766 0.75000 1.00000
  Ti4 Ti 0.87500 0.90234 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
Get direct link