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HEAS Data Platform · Materials Science Database

TiCu5Ni6

Alexandria ALEX

Alex-ID: agm006136267 · Space group: P2/m (#10)

Basic Information

Formula
TiCu5Ni6
Alex-ID
agm006136267
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
139.12
ų
Cell a
4.3051
Å
Cell b
5.2157
Å
Cell c
6.2094
Å
α angle
90.00
°
β angle
93.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCu5Ni6
Ni
6.00 · 50.0%
Cu
5.00 · 41.7%
Ti
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-0.0715
eV/atom
Corrected total energy
-64.2556
eV
Raw total energy
-64.2555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_74_spg10

Decomposition

TiNi3 Ni Cu

Computed at

2023-09-11 00:23:13.911078

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: agm006136267).

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 agm006136267
data_agm006136267
_cell_length_a     4.30511
_cell_length_b     5.21569
_cell_length_c     6.20943
_cell_angle_alpha  90.00012
_cell_angle_beta   93.78605
_cell_angle_gamma  90.00018
_cell_volume       139.12310
_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
  Ni1 Ni 0.84219 0.74983 0.66710 1.00000
  Ni2 Ni 0.84220 0.25014 0.66710 1.00000
  Ni3 Ni 0.50000 0.25269 0.99999 1.00000
  Ni4 Ni 0.50000 0.74731 0.00001 1.00000
  Ni5 Ni 0.15780 0.74986 0.33290 1.00000
  Ni6 Ni 0.15781 0.25017 0.33290 1.00000
  Cu1 Cu 0.66066 0.50001 0.33145 1.00000
  Cu2 Cu 0.34517 0.99998 0.66492 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.65483 0.00002 0.33508 1.00000
  Cu5 Cu 0.33934 0.49999 0.66855 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
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