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Ti4CdN2

Alexandria ALEX

Alex-ID: agm044250117 · Space group: R-3m (#166)

Basic Information

Formula
Ti4CdN2
Alex-ID
agm044250117
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
95.56
ų
Cell a
12.0142
Å
Cell b
12.0142
Å
Cell c
12.0142
Å
α angle
14.57
°
β angle
14.57
°
γ angle
14.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4CdN2
Ti
4.00 · 57.1%
Cd
1.00 · 14.3%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-1.2100
eV/atom
Corrected total energy
-56.8779
eV
Raw total energy
-56.8779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0731
eV
DOS at Fermi level
6.2124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_8_spg166

Decomposition

Ti2CdN Ti2N

Computed at

2025-05-20 12:00:38

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: agm044250117).

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 agm044250117
data_agm044250117
_cell_length_a     12.01418
_cell_length_b     12.01418
_cell_length_c     12.01418
_cell_angle_alpha  14.57098
_cell_angle_beta   14.57098
_cell_angle_gamma  14.57098
_cell_volume       95.56462
_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 0.86788 0.86788 0.86788 1.00000
  Ti2 Ti 0.73543 0.73543 0.73543 1.00000
  Ti3 Ti 0.26457 0.26457 0.26457 1.00000
  Ti4 Ti 0.13212 0.13212 0.13212 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  N1 N 0.56681 0.56681 0.56681 1.00000
  N2 N 0.43319 0.43319 0.43319 1.00000
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