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HEAS Data Platform · Materials Science Database

Ti2AlNi7Sb2

Alexandria ALEX

Alex-ID: agm004590656 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti2AlNi7Sb2
Alex-ID
agm004590656
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
173.66
ų
Cell a
3.4447
Å
Cell b
3.4447
Å
Cell c
14.8372
Å
α angle
83.32
°
β angle
83.32
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2AlNi7Sb2
Ti
2.00 · 16.7%
Al
1.00 · 8.3%
Ni
7.00 · 58.3%
Sb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2935
eV/atom
Formation energy
-0.1712
eV/atom
Corrected total energy
-70.3212
eV
Raw total energy
-70.3212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

TiNiSb TiNi3 AlNi NiSb

Computed at

2022-06-26 11:29:37.605746

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: agm004590656).

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 agm004590656
data_agm004590656
_cell_length_a     3.44466
_cell_length_b     3.44466
_cell_length_c     14.83716
_cell_angle_alpha  83.32227
_cell_angle_beta   83.32227
_cell_angle_gamma  90.01578
_cell_volume       173.65546
_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 0.62510 0.62510 0.75013 1.00000
  Ti2 Ti 0.37490 0.37490 0.24987 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.27464 0.27464 0.45216 1.00000
  Ni3 Ni 0.72536 0.72536 0.54784 1.00000
  Ni4 Ni 0.93518 0.43512 0.12986 1.00000
  Ni5 Ni 0.43512 0.93518 0.12986 1.00000
  Ni6 Ni 0.56488 0.06482 0.87014 1.00000
  Ni7 Ni 0.06482 0.56488 0.87014 1.00000
  Sb1 Sb 0.81351 0.81351 0.37451 1.00000
  Sb2 Sb 0.18649 0.18649 0.62549 1.00000
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