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HEAS Data Platform · Materials Science Database

Ti6FeNi3

Alexandria ALEX

Alex-ID: agm003579296 · Space group: C2/m (#12)

Basic Information

Formula
Ti6FeNi3
Alex-ID
agm003579296
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.00
ų
Cell a
6.8185
Å
Cell b
7.2082
Å
Cell c
7.2082
Å
α angle
43.42
°
β angle
41.48
°
γ angle
41.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6FeNi3
Ti
6.00 · 60.0%
Fe
1.00 · 10.0%
Ni
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1681
eV/atom
Formation energy
-0.1716
eV/atom
Corrected total energy
-74.9001
eV
Raw total energy
-74.9001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
9.8665
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C6_277_spg12

Decomposition

TiFe Ti2Ni TiNi

Computed at

2022-04-26 02:38:36.603263

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: agm003579296).

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 agm003579296
data_agm003579296
_cell_length_a     6.81855
_cell_length_b     7.20823
_cell_length_c     7.20823
_cell_angle_alpha  43.42043
_cell_angle_beta   41.47806
_cell_angle_gamma  41.47806
_cell_volume       144.00362
_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 0.49801 0.10502 0.59946 1.00000
  Ti2 Ti 0.50199 0.40054 0.89498 1.00000
  Ti3 Ti 0.50199 0.89498 0.40054 1.00000
  Ti4 Ti 0.49801 0.59946 0.10502 1.00000
  Ti5 Ti 0.88031 0.84541 0.84541 1.00000
  Ti6 Ti 0.11969 0.15459 0.15459 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.02488 0.39780 0.39780 1.00000
  Ni2 Ni 0.97512 0.60220 0.60220 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
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