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ScTiNi14

Alexandria ALEX

Alex-ID: agm005759583 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ScTiNi14
Alex-ID
agm005759583
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
185.37
ų
Cell a
5.0844
Å
Cell b
5.0844
Å
Cell c
7.1709
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTiNi14
Sc
1.00 · 6.3%
Ti
1.00 · 6.3%
Ni
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-0.1772
eV/atom
Corrected total energy
-98.0354
eV
Raw total energy
-98.0354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
27.0831
Total magnetisation
5.4152
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Sc2Ni7 ScTi2Ni9 Ni

Computed at

2023-07-19 03:25:37.667279

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: agm005759583).

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 agm005759583
data_agm005759583
_cell_length_a     5.08435
_cell_length_b     5.08435
_cell_length_c     7.17086
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00038
_cell_volume       185.37126
_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
  Sc1 Sc 0.37500 0.37500 0.50000 1.00000
  Ti1 Ti 0.87500 0.87500 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 0.87500 0.37500 0.50000 1.00000
  Ni4 Ni 0.87500 0.37500 0.00000 1.00000
  Ni5 Ni 0.37500 0.87500 0.50000 1.00000
  Ni6 Ni 0.37500 0.87500 0.00000 1.00000
  Ni7 Ni 0.62878 0.12122 0.23933 1.00000
  Ni8 Ni 0.62878 0.12122 0.76067 1.00000
  Ni9 Ni 0.12122 0.62878 0.23933 1.00000
  Ni10 Ni 0.12122 0.62878 0.76067 1.00000
  Ni11 Ni 0.62873 0.62873 0.23932 1.00000
  Ni12 Ni 0.62873 0.62873 0.76068 1.00000
  Ni13 Ni 0.12127 0.12127 0.23933 1.00000
  Ni14 Ni 0.12127 0.12127 0.76067 1.00000
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