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Ta3Ti5Cd

Alexandria ALEX

Alex-ID: agm072721985 · Space group: Cm (#8)

Basic Information

Formula
Ta3Ti5Cd
Alex-ID
agm072721985
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
160.93
ų
Cell a
5.6025
Å
Cell b
5.6025
Å
Cell c
7.0732
Å
α angle
77.26
°
β angle
77.26
°
γ angle
48.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Ti5Cd
Ta
3.00 · 33.3%
Ti
5.00 · 55.6%
Cd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
0.0844
eV/atom
Corrected total energy
-75.1967
eV
Raw total energy
-75.1967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.6376
Total magnetisation
0.0102
μB

Additional Information

Prototype ID

AB3C5_1076_spg8

Decomposition

Ti2Cd Ta Ti

Computed at

2024-09-24 22:57:58.062772

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: agm072721985).

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 agm072721985
data_agm072721985
_cell_length_a     5.60248
_cell_length_b     5.60248
_cell_length_c     7.07319
_cell_angle_alpha  77.25905
_cell_angle_beta   77.25905
_cell_angle_gamma  48.33342
_cell_volume       160.93020
_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
  Ta1 Ta 0.97757 0.97757 0.26214 1.00000
  Ta2 Ta 0.30414 0.30414 0.26417 1.00000
  Ta3 Ta 0.63698 0.63698 0.25673 1.00000
  Ti1 Ti 0.86608 0.86608 0.93434 1.00000
  Ti2 Ti 0.08147 0.08147 0.60181 1.00000
  Ti3 Ti 0.51656 0.51656 0.93946 1.00000
  Ti4 Ti 0.41975 0.41975 0.59835 1.00000
  Ti5 Ti 0.19817 0.19817 0.95056 1.00000
  Cd1 Cd 0.74729 0.74729 0.60813 1.00000
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