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Ti3Nb2Cr

Alexandria ALEX

Alex-ID: agm034606665 · Space group: P-3m1 (#164)

Basic Information

Formula
Ti3Nb2Cr
Alex-ID
agm034606665
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
100.27
ų
Cell a
4.5479
Å
Cell b
4.5479
Å
Cell c
5.5978
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Nb2Cr
Ti
3.00 · 50.0%
Nb
2.00 · 33.3%
Cr
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1369
eV/atom
Formation energy
0.0996
eV/atom
Corrected total energy
-52.8504
eV
Raw total energy
-52.8503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5567
Total magnetisation
2.0381
μB

Additional Information

Prototype ID

AB2C3_1956_spg2

Decomposition

TiNb7 Ti TiCr2

Computed at

2024-10-22 02:54:40.286492

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: agm034606665).

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 agm034606665
data_agm034606665
_cell_length_a     4.54787
_cell_length_b     4.54787
_cell_length_c     5.59781
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       100.26862
_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 0.50000 1.00000
  Ti2 Ti 0.66667 0.33333 0.84217 1.00000
  Ti3 Ti 0.33333 0.66667 0.15783 1.00000
  Nb1 Nb 0.66667 0.33333 0.33687 1.00000
  Nb2 Nb 0.33333 0.66667 0.66313 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
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