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Ti2CdI

Alexandria ALEX

Alex-ID: agm002897142 · Space group: I-42d (#122)

Basic Information

Formula
Ti2CdI
Alex-ID
agm002897142
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
187.82
ų
Cell a
4.3162
Å
Cell b
4.3162
Å
Cell c
10.5340
Å
α angle
78.18
°
β angle
78.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2CdI
I
2.00 · 25.0%
Ti
4.00 · 50.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8620
eV/atom
Formation energy
0.5588
eV/atom
Corrected total energy
-32.0569
eV
Raw total energy
-32.0569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
8.7747
Total magnetisation
4.2931
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

TiCd Ti2Cd TiI3

Computed at

2016-12-17 07:08:00

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: agm002897142).

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 agm002897142
data_agm002897142
_cell_length_a     4.31615
_cell_length_b     4.31615
_cell_length_c     10.53403
_cell_angle_alpha  78.17828
_cell_angle_beta   78.17828
_cell_angle_gamma  90.00000
_cell_volume       187.82329
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.61720 0.12500 0.25000 1.00000
  Ti2 Ti 0.13280 0.62500 0.25000 1.00000
  Ti3 Ti 0.37500 0.38280 0.75000 1.00000
  Ti4 Ti 0.87500 0.86720 0.75000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
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