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Ti3NbCr

Alexandria ALEX

Alex-ID: agm016528587 · Space group: C2/m (#12)

Basic Information

Formula
Ti3NbCr
Alex-ID
agm016528587
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.55
ų
Cell a
8.0292
Å
Cell b
8.0292
Å
Cell c
6.7444
Å
α angle
78.02
°
β angle
78.02
°
γ angle
22.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3NbCr
Ti
6.00 · 60.0%
Nb
2.00 · 20.0%
Cr
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
0.0378
eV/atom
Corrected total energy
-86.3777
eV
Raw total energy
-86.3777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
12.9402
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_231_spg2

Decomposition

TiNb7 Ti TiCr2

Computed at

2024-10-22 21:08:25.572729

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: agm016528587).

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 agm016528587
data_agm016528587
_cell_length_a     8.02917
_cell_length_b     8.02917
_cell_length_c     6.74435
_cell_angle_alpha  78.01563
_cell_angle_beta   78.01563
_cell_angle_gamma  22.34458
_cell_volume       161.55262
_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 0.69773 0.69773 0.17426 1.00000
  Ti2 Ti 0.30227 0.30227 0.82574 1.00000
  Ti3 Ti 0.49727 0.49727 0.71130 1.00000
  Ti4 Ti 0.31336 0.31336 0.37615 1.00000
  Ti5 Ti 0.50273 0.50273 0.28870 1.00000
  Ti6 Ti 0.68664 0.68664 0.62385 1.00000
  Nb1 Nb 0.90457 0.90457 0.04457 1.00000
  Nb2 Nb 0.09543 0.09543 0.95543 1.00000
  Cr1 Cr 0.10437 0.10437 0.43514 1.00000
  Cr2 Cr 0.89563 0.89563 0.56486 1.00000
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