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Ti(FeNi3)2

Alexandria ALEX

Alex-ID: agm003504693 · Space group: C2/m (#12)

Basic Information

Formula
Ti(FeNi3)2
Alex-ID
agm003504693
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.67
ų
Cell a
3.5750
Å
Cell b
4.4019
Å
Cell c
7.5940
Å
α angle
73.39
°
β angle
76.39
°
γ angle
66.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(FeNi3)2
Ti
1.00 · 11.1%
Fe
2.00 · 22.2%
Ni
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1057
eV/atom
Formation energy
-0.1481
eV/atom
Corrected total energy
-60.8567
eV
Raw total energy
-60.8567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
9.5466
Total magnetisation
7.0136
μB

Additional Information

Prototype ID

AB2C6_643_spg12

Decomposition

FeNi FeNi3 TiNi3

Computed at

2022-04-25 16:51:19.595441

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: agm003504693).

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 agm003504693
data_agm003504693
_cell_length_a     3.57499
_cell_length_b     4.40188
_cell_length_c     7.59398
_cell_angle_alpha  73.38896
_cell_angle_beta   76.38580
_cell_angle_gamma  66.04148
_cell_volume       103.67437
_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 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.32045 0.62357 0.73554 1.00000
  Fe2 Fe 0.67955 0.37643 0.26446 1.00000
  Ni1 Ni 0.66387 0.72637 0.94589 1.00000
  Ni2 Ni 0.33613 0.27363 0.05411 1.00000
  Ni3 Ni 0.00350 0.82641 0.16658 1.00000
  Ni4 Ni 0.33666 0.94193 0.38475 1.00000
  Ni5 Ni 0.99650 0.17359 0.83342 1.00000
  Ni6 Ni 0.66334 0.05807 0.61525 1.00000
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