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Ti5Cr

Alexandria ALEX

Alex-ID: agm070392178 · Space group: C2/m (#12)

Basic Information

Formula
Ti5Cr
Alex-ID
agm070392178
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
97.12
ų
Cell a
5.2507
Å
Cell b
5.2507
Å
Cell c
6.6422
Å
α angle
70.96
°
β angle
70.96
°
γ angle
34.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Cr
Ti
5.00 · 83.3%
Cr
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
0.0369
eV/atom
Corrected total energy
-48.8765
eV
Raw total energy
-48.8765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
9.2665
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5_984_spg1

Decomposition

TiCr2 Ti

Computed at

2024-10-15 08:59:07.318123

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: agm070392178).

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 agm070392178
data_agm070392178
_cell_length_a     5.25075
_cell_length_b     5.25075
_cell_length_c     6.64217
_cell_angle_alpha  70.95552
_cell_angle_beta   70.95552
_cell_angle_gamma  34.35313
_cell_volume       97.12330
_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 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.16544 0.16544 0.19165 1.00000
  Ti3 Ti 0.83456 0.83456 0.80835 1.00000
  Ti4 Ti 0.14536 0.14536 0.64170 1.00000
  Ti5 Ti 0.85464 0.85464 0.35830 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
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