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Ti2CdN

Alexandria ALEX

Alex-ID: agm005103423 · Space group: R3m (#160)

Basic Information

Formula
Ti2CdN
Alex-ID
agm005103423
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
58.41
ų
Cell a
3.0745
Å
Cell b
3.0745
Å
Cell c
7.3521
Å
α angle
77.93
°
β angle
77.93
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2CdN
Ti
2.00 · 50.0%
Cd
1.00 · 25.0%
N
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-1.0651
eV/atom
Corrected total energy
-28.9263
eV
Raw total energy
-28.9263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6569_spg8

Decomposition

Ti2CdN

Computed at

2022-07-06 19:37:34.269307

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: agm005103423).

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 agm005103423
data_agm005103423
_cell_length_a     3.07451
_cell_length_b     3.07451
_cell_length_c     7.35213
_cell_angle_alpha  77.93100
_cell_angle_beta   77.93100
_cell_angle_gamma  60.00000
_cell_volume       58.40551
_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 0.05090 0.05090 0.84731 1.00000
  Ti2 Ti 0.28230 0.28230 0.15309 1.00000
  Cd1 Cd 0.49945 0.49945 0.50164 1.00000
  N1 N 0.66735 0.66735 0.99796 1.00000
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