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TiCd5

Alexandria ALEX

Alex-ID: agm001192564 · Space group: Cmmm (#65)

Basic Information

Formula
TiCd5
Alex-ID
agm001192564
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
124.72
ų
Cell a
4.4392
Å
Cell b
4.3955
Å
Cell c
6.7592
Å
α angle
108.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCd5
Ti
1.00 · 16.7%
Cd
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
0.0358
eV/atom
Corrected total energy
-12.2981
eV
Raw total energy
-12.2981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
3.5724
Total magnetisation
0.7111
μB

Additional Information

Prototype ID

AB5_8_spg65

Decomposition

TiCd Cd

Computed at

2021-05-17 00:02:18

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: agm001192564).

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 agm001192564
data_agm001192564
_cell_length_a     4.43922
_cell_length_b     4.39548
_cell_length_c     6.75915
_cell_angle_alpha  108.97466
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       124.72144
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.66711 0.33422 1.00000
  Cd2 Cd 0.00000 0.33289 0.66578 1.00000
  Cd3 Cd 0.50000 0.50000 0.00000 1.00000
  Cd4 Cd 0.50000 0.15881 0.31762 1.00000
  Cd5 Cd 0.50000 0.84119 0.68238 1.00000
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