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Ti2Cd2Tc

Alexandria ALEX

Alex-ID: agm014922993 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti2Cd2Tc
Alex-ID
agm014922993
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
90.14
ų
Cell a
3.1527
Å
Cell b
3.1527
Å
Cell c
9.3395
Å
α angle
80.26
°
β angle
99.74
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Cd2Tc
Ti
2.00 · 40.0%
Cd
2.00 · 40.0%
Tc
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.2149
eV/atom
Corrected total energy
-29.0772
eV
Raw total energy
-29.0772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_542_spg71

Decomposition

TiCd Ti3CdTc2 Cd

Computed at

2025-04-14 00:28:39

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: agm014922993).

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 agm014922993
data_agm014922993
_cell_length_a     3.15271
_cell_length_b     3.15271
_cell_length_c     9.33950
_cell_angle_alpha  80.25834
_cell_angle_beta   99.74166
_cell_angle_gamma  90.16748
_cell_volume       90.14119
_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 0.42093 0.57907 0.34185 1.00000
  Ti2 Ti 0.57907 0.42093 0.65815 1.00000
  Cd1 Cd 0.19242 0.80758 0.88440 1.00000
  Cd2 Cd 0.80758 0.19242 0.11560 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
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