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TaTi2Cd

Alexandria ALEX

Alex-ID: agm002897152 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
TaTi2Cd
Alex-ID
agm002897152
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
155.42
ų
Cell a
3.9927
Å
Cell b
3.9927
Å
Cell c
10.1499
Å
α angle
78.66
°
β angle
78.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi2Cd
Cd
2.00 · 25.0%
Ti
4.00 · 50.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6879
eV/atom
Formation energy
0.6376
eV/atom
Corrected total energy
-52.0312
eV
Raw total energy
-52.0312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
13.9864
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Ti2Cd Ta

Computed at

2016-12-17 06:39:40

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: agm002897152).

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 agm002897152
data_agm002897152
_cell_length_a     3.99272
_cell_length_b     3.99272
_cell_length_c     10.14988
_cell_angle_alpha  78.65665
_cell_angle_beta   78.65665
_cell_angle_gamma  90.00000
_cell_volume       155.42173
_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
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
  Ti1 Ti 0.63926 0.12500 0.25000 1.00000
  Ti2 Ti 0.11074 0.62500 0.25000 1.00000
  Ti3 Ti 0.37500 0.36074 0.75000 1.00000
  Ti4 Ti 0.87500 0.88926 0.75000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
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