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Ti8Cu(NiBi2)2

Alexandria ALEX

Alex-ID: agm020134600 · Space group: I-42m (#121)

Basic Information

Formula
Ti8Cu(NiBi2)2
Alex-ID
agm020134600
Elements
4
Sites
15
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
281.65
ų
Cell a
7.9870
Å
Cell b
7.9870
Å
Cell c
7.9870
Å
α angle
95.33
°
β angle
95.33
°
γ angle
144.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8Cu(NiBi2)2
Ti
8.00 · 53.3%
Cu
1.00 · 6.7%
Ni
2.00 · 13.3%
Bi
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0618
eV/atom
Formation energy
-0.2038
eV/atom
Corrected total energy
-97.4685
eV
Raw total energy
-97.4685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
17.3882
Total magnetisation
0.0049
μB

Additional Information

Prototype ID

AB2C4D8_128_spg121

Decomposition

Ti4NiBi2 Cu

Computed at

2024-10-09 15:31:52.891392

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: agm020134600).

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 agm020134600
data_agm020134600
_cell_length_a     7.98696
_cell_length_b     7.98696
_cell_length_c     7.98696
_cell_angle_alpha  95.32646
_cell_angle_beta   95.32646
_cell_angle_gamma  144.52207
_cell_volume       281.64892
_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 0.45205 0.67799 0.61795 1.00000
  Ti2 Ti 0.06005 0.83411 0.38205 1.00000
  Ti3 Ti 0.54795 0.16589 0.22594 1.00000
  Ti4 Ti 0.93995 0.32201 0.77406 1.00000
  Ti5 Ti 0.32201 0.93995 0.77406 1.00000
  Ti6 Ti 0.16589 0.54795 0.22594 1.00000
  Ti7 Ti 0.83411 0.06005 0.38205 1.00000
  Ti8 Ti 0.67799 0.45205 0.61795 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.87328 0.57424 0.00000 1.00000
  Bi2 Bi 0.57424 0.87328 0.00000 1.00000
  Bi3 Bi 0.12672 0.12672 0.70096 1.00000
  Bi4 Bi 0.42576 0.42576 0.29904 1.00000
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