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Ti7CdIn4

Alexandria ALEX

Alex-ID: agm003664595 · Space group: C2/m (#12)

Basic Information

Formula
Ti7CdIn4
Alex-ID
agm003664595
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.83
ų
Cell a
5.1313
Å
Cell b
9.7619
Å
Cell c
5.7709
Å
α angle
83.49
°
β angle
63.60
°
γ angle
74.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7CdIn4
Ti
7.00 · 58.3%
Cd
1.00 · 8.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3307
eV/atom
Formation energy
0.2098
eV/atom
Corrected total energy
-64.7495
eV
Raw total energy
-64.7495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
11.8142
Total magnetisation
4.1823
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Ti2In Cd TiIn

Computed at

2022-04-20 16:10:46.181575

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: agm003664595).

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 agm003664595
data_agm003664595
_cell_length_a     5.13134
_cell_length_b     9.76192
_cell_length_c     5.77093
_cell_angle_alpha  83.49299
_cell_angle_beta   63.60320
_cell_angle_gamma  74.76227
_cell_volume       249.83076
_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 0.77420 0.91959 0.53200 1.00000
  Ti2 Ti 0.22580 0.08041 0.46800 1.00000
  Ti3 Ti 0.03120 0.61629 0.32132 1.00000
  Ti4 Ti 0.96880 0.38371 0.67868 1.00000
  Ti5 Ti 0.35824 0.53462 0.74891 1.00000
  Ti6 Ti 0.50000 0.00000 0.00000 1.00000
  Ti7 Ti 0.64176 0.46538 0.25109 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.59435 0.22341 0.58789 1.00000
  In2 In 0.40565 0.77659 0.41211 1.00000
  In3 In 0.72277 0.68217 0.87229 1.00000
  In4 In 0.27723 0.31783 0.12771 1.00000
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