Navigation

HEAS Data Platform · Materials Science Database

Ti6CrCo5

Alexandria ALEX

Alex-ID: agm006068356 · Space group: Cmmm (#65)

Basic Information

Formula
Ti6CrCo5
Alex-ID
agm006068356
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
158.33
ų
Cell a
4.2125
Å
Cell b
5.9596
Å
Cell c
6.6494
Å
α angle
90.00
°
β angle
71.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6CrCo5
Cr
1.00 · 8.3%
Co
5.00 · 41.7%
Ti
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.3433
eV/atom
Corrected total energy
-96.7311
eV
Raw total energy
-96.7311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
9.7799
Total magnetisation
2.1044
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Ti6CrCo5

Computed at

2023-09-10 17:28:48.784028

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: agm006068356).

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 agm006068356
data_agm006068356
_cell_length_a     4.21248
_cell_length_b     5.95960
_cell_length_c     6.64937
_cell_angle_alpha  90.00000
_cell_angle_beta   71.53280
_cell_angle_gamma  89.99997
_cell_volume       158.33457
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.66754 0.50000 0.66492 1.00000
  Co2 Co 0.33151 1.00000 0.33696 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Co4 Co 0.66849 0.00000 0.66304 1.00000
  Co5 Co 0.33246 0.50000 0.33508 1.00000
  Ti1 Ti 0.83448 0.75058 0.33103 1.00000
  Ti2 Ti 0.83449 0.24942 0.33103 1.00000
  Ti3 Ti 0.49999 0.24834 1.00000 1.00000
  Ti4 Ti 0.50001 0.75166 0.00000 1.00000
  Ti5 Ti 0.16551 0.75058 0.66897 1.00000
  Ti6 Ti 0.16552 0.24942 0.66897 1.00000
Get direct link