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HEAS Data Platform · Materials Science Database

TiGaNi6

Alexandria ALEX

Alex-ID: agm005753370 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
TiGaNi6
Alex-ID
agm005753370
Elements
3
Sites
32
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
371.53
ų
Cell a
6.2284
Å
Cell b
6.2284
Å
Cell c
10.1632
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiGaNi6
Ti
4.00 · 12.5%
Ga
4.00 · 12.5%
Ni
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.3908
eV/atom
Corrected total energy
-195.0148
eV
Raw total energy
-195.0148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
35.0999
Total magnetisation
-0.0052
μB

Additional Information

Prototype ID

ABC6_17_spg65

Decomposition

TiGaNi6

Computed at

2023-07-25 07:27:27.670662

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: agm005753370).

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 agm005753370
data_agm005753370
_cell_length_a     6.22838
_cell_length_b     6.22838
_cell_length_c     10.16318
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.55073
_cell_volume       371.52721
_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 0.74493 0.25507 0.00000 1.00000
  Ti2 Ti 0.25507 0.74493 0.00000 1.00000
  Ti3 Ti 0.50000 0.50000 0.74841 1.00000
  Ti4 Ti 0.50000 0.50000 0.25159 1.00000
  Ga1 Ga 0.74521 0.25479 0.50000 1.00000
  Ga2 Ga 0.25479 0.74521 0.50000 1.00000
  Ga3 Ga 0.00000 0.00000 0.74951 1.00000
  Ga4 Ga 0.00000 0.00000 0.25049 1.00000
  Ni1 Ni 0.74851 0.25149 0.74995 1.00000
  Ni2 Ni 0.12349 0.37385 0.87507 1.00000
  Ni3 Ni 0.87651 0.62615 0.87507 1.00000
  Ni4 Ni 0.25149 0.74851 0.74995 1.00000
  Ni5 Ni 0.62615 0.87651 0.87507 1.00000
  Ni6 Ni 0.37385 0.12349 0.87507 1.00000
  Ni7 Ni 0.50000 0.50000 0.50000 1.00000
  Ni8 Ni 0.87679 0.62720 0.62523 1.00000
  Ni9 Ni 0.62720 0.87679 0.62523 1.00000
  Ni10 Ni 0.74851 0.25149 0.25005 1.00000
  Ni11 Ni 0.12321 0.37280 0.37477 1.00000
  Ni12 Ni 0.87679 0.62720 0.37477 1.00000
  Ni13 Ni 0.25149 0.74851 0.25005 1.00000
  Ni14 Ni 0.62720 0.87679 0.37477 1.00000
  Ni15 Ni 0.37280 0.12321 0.37477 1.00000
  Ni16 Ni 0.50000 0.50000 0.00000 1.00000
  Ni17 Ni 0.87651 0.62615 0.12493 1.00000
  Ni18 Ni 0.62615 0.87651 0.12493 1.00000
  Ni19 Ni 0.00000 0.00000 0.50000 1.00000
  Ni20 Ni 0.37280 0.12321 0.62523 1.00000
  Ni21 Ni 0.12321 0.37280 0.62523 1.00000
  Ni22 Ni 0.00000 0.00000 0.00000 1.00000
  Ni23 Ni 0.37385 0.12349 0.12493 1.00000
  Ni24 Ni 0.12349 0.37385 0.12493 1.00000
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