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TaTiNi14

Alexandria ALEX

Alex-ID: agm005759599 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TaTiNi14
Alex-ID
agm005759599
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
184.05
ų
Cell a
5.0828
Å
Cell b
5.0828
Å
Cell c
7.1243
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTiNi14
Ta
1.00 · 6.3%
Ti
1.00 · 6.3%
Ni
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.1823
eV/atom
Corrected total energy
-103.6387
eV
Raw total energy
-103.6387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
28.1889
Total magnetisation
4.2134
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

TaNi8 TiNi3 Ni

Computed at

2023-07-19 04:53:42.892314

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: agm005759599).

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 agm005759599
data_agm005759599
_cell_length_a     5.08278
_cell_length_b     5.08278
_cell_length_c     7.12430
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99987
_cell_volume       184.05378
_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
  Ta1 Ta 0.37500 0.37500 0.50000 1.00000
  Ti1 Ti 0.87499 0.87499 0.50000 1.00000
  Ni1 Ni 0.87500 0.87500 0.00000 1.00000
  Ni2 Ni 0.37500 0.37500 0.00000 1.00000
  Ni3 Ni 0.87499 0.37501 0.50000 1.00000
  Ni4 Ni 0.87500 0.37500 0.00000 1.00000
  Ni5 Ni 0.37501 0.87499 0.50000 1.00000
  Ni6 Ni 0.37500 0.87500 0.00000 1.00000
  Ni7 Ni 0.62636 0.12365 0.24362 1.00000
  Ni8 Ni 0.62636 0.12365 0.75638 1.00000
  Ni9 Ni 0.12365 0.62636 0.24362 1.00000
  Ni10 Ni 0.12365 0.62636 0.75638 1.00000
  Ni11 Ni 0.62634 0.62634 0.24361 1.00000
  Ni12 Ni 0.62634 0.62634 0.75639 1.00000
  Ni13 Ni 0.12366 0.12366 0.24362 1.00000
  Ni14 Ni 0.12366 0.12366 0.75638 1.00000
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