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HEAS Data Platform · Materials Science Database

Ti2Ga2FeNi7

Alexandria ALEX

Alex-ID: agm004590643 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti2Ga2FeNi7
Alex-ID
agm004590643
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
159.05
ų
Cell a
3.3309
Å
Cell b
3.3309
Å
Cell c
14.5353
Å
α angle
83.29
°
β angle
83.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Ga2FeNi7
Ti
2.00 · 16.7%
Ga
2.00 · 16.7%
Fe
1.00 · 8.3%
Ni
7.00 · 58.3%

Energy & Stability

Energy above hull
0.3481
eV/atom
Formation energy
-0.0842
eV/atom
Corrected total energy
-71.8083
eV
Raw total energy
-71.8083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.0426
Total magnetisation
3.3923
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

TiGaNi2 Ga9Ni13 TiNi3 Fe

Computed at

2022-06-26 06:43:52.473681

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: agm004590643).

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 agm004590643
data_agm004590643
_cell_length_a     3.33088
_cell_length_b     3.33088
_cell_length_c     14.53533
_cell_angle_alpha  83.28851
_cell_angle_beta   83.28851
_cell_angle_gamma  90.00106
_cell_volume       159.04808
_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 0.63339 0.63339 0.73787 1.00000
  Ti2 Ti 0.36661 0.36661 0.26213 1.00000
  Ga1 Ga 0.80879 0.80879 0.37878 1.00000
  Ga2 Ga 0.19121 0.19121 0.62122 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.27353 0.27353 0.45025 1.00000
  Ni3 Ni 0.72647 0.72647 0.54975 1.00000
  Ni4 Ni 0.93128 0.43119 0.13320 1.00000
  Ni5 Ni 0.43119 0.93128 0.13320 1.00000
  Ni6 Ni 0.56881 0.06872 0.86680 1.00000
  Ni7 Ni 0.06872 0.56881 0.86680 1.00000
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