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Ti4NbC5

Alexandria ALEX

Alex-ID: agm003658839 · Space group: I4/m (#87)

Basic Information

Formula
Ti4NbC5
Alex-ID
agm003658839
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
104.62
ų
Cell a
4.3803
Å
Cell b
5.3556
Å
Cell c
5.3556
Å
α angle
80.37
°
β angle
65.86
°
γ angle
65.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4NbC5
Ti
4.00 · 40.0%
Nb
1.00 · 10.0%
C
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.7669
eV/atom
Corrected total energy
-95.4380
eV
Raw total energy
-95.4380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Ti5NbC6 Ti3NbC4

Computed at

2022-04-06 06:28:17.028723

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: agm003658839).

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 agm003658839
data_agm003658839
_cell_length_a     4.38029
_cell_length_b     5.35557
_cell_length_c     5.35557
_cell_angle_alpha  80.37271
_cell_angle_beta   65.86124
_cell_angle_gamma  65.86124
_cell_volume       104.62480
_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 0.40192 0.40014 0.79810 1.00000
  Ti2 Ti 0.80206 0.79810 0.59986 1.00000
  Ti3 Ti 0.20002 0.20190 0.40014 1.00000
  Ti4 Ti 0.60016 0.59986 0.20190 1.00000
  Nb1 Nb 0.00100 1.00000 0.00000 1.00000
  C1 C 0.90019 0.40427 0.79741 1.00000
  C2 C 0.30446 0.79741 0.59573 1.00000
  C3 C 0.69760 0.20259 0.40427 1.00000
  C4 C 0.10187 0.59573 0.20259 1.00000
  C5 C 0.50101 0.00000 1.00000 1.00000
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