Navigation

HEAS Data Platform · Materials Science Database

Ti6Cr2CuIr3

Alexandria ALEX

Alex-ID: agm031875639 · Space group: Immm (#71)

Basic Information

Formula
Ti6Cr2CuIr3
Alex-ID
agm031875639
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
174.10
ų
Cell a
7.5103
Å
Cell b
7.5103
Å
Cell c
7.5103
Å
α angle
146.37
°
β angle
131.50
°
γ angle
60.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Cr2CuIr3
Ti
6.00 · 50.0%
Cr
2.00 · 16.7%
Cu
1.00 · 8.3%
Ir
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.5627
eV/atom
Corrected total energy
-104.1119
eV
Raw total energy
-104.1119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
9.3014
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3D6_208_spg12

Decomposition

Ti4Ir TiCu TiCr2 Ti3CrIr2

Computed at

2024-12-24 00:23:09

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: agm031875639).

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 agm031875639
data_agm031875639
_cell_length_a     7.51026
_cell_length_b     7.51026
_cell_length_c     7.51026
_cell_angle_alpha  146.36676
_cell_angle_beta   131.49662
_cell_angle_gamma  60.31864
_cell_volume       174.09683
_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 0.57827 0.83062 0.74766 1.00000
  Ti2 Ti 0.91704 0.16938 0.74766 1.00000
  Ti3 Ti 0.42173 0.16938 0.25234 1.00000
  Ti4 Ti 0.25816 0.50000 0.75816 1.00000
  Ti5 Ti 0.74184 0.50000 0.24184 1.00000
  Ti6 Ti 0.08296 0.83062 0.25234 1.00000
  Cr1 Cr 0.33369 0.33369 0.00000 1.00000
  Cr2 Cr 0.66631 0.66631 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.83541 0.33541 0.50000 1.00000
  Ir3 Ir 0.16459 0.66459 0.50000 1.00000
Get direct link