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Ti4In2CoNi

Alexandria ALEX

Alex-ID: agm005491370 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ti4In2CoNi
Alex-ID
agm005491370
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
132.46
ų
Cell a
7.8618
Å
Cell b
7.8618
Å
Cell c
7.8618
Å
α angle
33.59
°
β angle
33.59
°
γ angle
33.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4In2CoNi
Ti
4.00 · 50.0%
In
2.00 · 25.0%
Co
1.00 · 12.5%
Ni
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2233
eV/atom
Formation energy
-0.0656
eV/atom
Corrected total energy
-50.5518
eV
Raw total energy
-50.5518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2425
Total magnetisation
3.1308
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

Ti5Co3 Ti5(In2Co)2 Ti3In Ti2InNi2

Computed at

2023-03-19 04:51:46.879756

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: agm005491370).

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 agm005491370
data_agm005491370
_cell_length_a     7.86183
_cell_length_b     7.86183
_cell_length_c     7.86183
_cell_angle_alpha  33.58675
_cell_angle_beta   33.58675
_cell_angle_gamma  33.58675
_cell_volume       132.46411
_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 0.87519 0.87519 0.87519 1.00000
  Ti2 Ti 0.37490 0.37490 0.37490 1.00000
  Ti3 Ti 0.62510 0.62510 0.62510 1.00000
  Ti4 Ti 0.12481 0.12481 0.12481 1.00000
  In1 In 0.25019 0.25019 0.25019 1.00000
  In2 In 0.74981 0.74981 0.74981 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
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