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TiNb2Cr3

Alexandria ALEX

Alex-ID: agm040309745 · Space group: Amm2 (#38)

Basic Information

Formula
TiNb2Cr3
Alex-ID
agm040309745
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
177.71
ų
Cell a
5.0605
Å
Cell b
5.0605
Å
Cell c
7.9271
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNb2Cr3
Ti
2.00 · 16.7%
Nb
4.00 · 33.3%
Cr
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0778
eV/atom
Formation energy
-0.0123
eV/atom
Corrected total energy
-113.9563
eV
Raw total energy
-113.9563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
9.0442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6268_spg38

Decomposition

TiNb17 TiNbCr4 TiCr2

Computed at

2025-04-14 14:06:53

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: agm040309745).

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 agm040309745
data_agm040309745
_cell_length_a     5.06046
_cell_length_b     5.06046
_cell_length_c     7.92709
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.90559
_cell_volume       177.70873
_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 0.66337 0.83044 0.50000 1.00000
  Ti2 Ti 0.16956 0.33663 0.50000 1.00000
  Nb1 Nb 0.66767 0.33233 0.29801 1.00000
  Nb2 Nb 0.33158 0.66842 0.18072 1.00000
  Nb3 Nb 0.33158 0.66842 0.81928 1.00000
  Nb4 Nb 0.66767 0.33233 0.70199 1.00000
  Cr1 Cr 0.16373 0.83627 0.50000 1.00000
  Cr2 Cr 0.33590 0.17059 0.00000 1.00000
  Cr3 Cr 0.82941 0.66410 0.00000 1.00000
  Cr4 Cr 0.83009 0.16991 0.00000 1.00000
  Cr5 Cr 0.00435 0.99565 0.23759 1.00000
  Cr6 Cr 0.00435 0.99565 0.76241 1.00000
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