Navigation

HEAS Data Platform · Materials Science Database

ScInNi6

Alexandria ALEX

Alex-ID: agm003240366 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
ScInNi6
Alex-ID
agm003240366
Elements
3
Sites
32
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
414.19
ų
Cell a
6.4556
Å
Cell b
6.4556
Å
Cell c
10.5417
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScInNi6
In
4.00 · 12.5%
Ni
24.00 · 75.0%
Sc
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-0.2162
eV/atom
Corrected total energy
-182.1371
eV
Raw total energy
-182.1371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.2040
Total magnetisation
4.7715
μB

Additional Information

Prototype ID

ABC6_17_spg65

Decomposition

ScInNi4 Ni

Computed at

2021-12-16 21:37:40.250539

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: agm003240366).

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 agm003240366
data_agm003240366
_cell_length_a     6.45564
_cell_length_b     6.45564
_cell_length_c     10.54166
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.47356
_cell_volume       414.19500
_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
  In1 In 0.24698 0.75302 0.75000 1.00000
  In2 In 0.75302 0.24698 0.75000 1.00000
  In3 In 0.50000 0.50000 0.49865 1.00000
  In4 In 0.50000 0.50000 0.00135 1.00000
  Ni1 Ni 0.24866 0.75134 0.49896 1.00000
  Ni2 Ni 0.87401 0.62438 0.62413 1.00000
  Ni3 Ni 0.12599 0.37562 0.62413 1.00000
  Ni4 Ni 0.75134 0.24866 0.49896 1.00000
  Ni5 Ni 0.37562 0.12599 0.62413 1.00000
  Ni6 Ni 0.62438 0.87401 0.62413 1.00000
  Ni7 Ni 0.50000 0.50000 0.25000 1.00000
  Ni8 Ni 0.12376 0.37518 0.37405 1.00000
  Ni9 Ni 0.37518 0.12376 0.37405 1.00000
  Ni10 Ni 0.24866 0.75134 0.00104 1.00000
  Ni11 Ni 0.87624 0.62482 0.12595 1.00000
  Ni12 Ni 0.12376 0.37518 0.12595 1.00000
  Ni13 Ni 0.75134 0.24866 0.00104 1.00000
  Ni14 Ni 0.37518 0.12376 0.12595 1.00000
  Ni15 Ni 0.62482 0.87624 0.12595 1.00000
  Ni16 Ni 0.50000 0.50000 0.75000 1.00000
  Ni17 Ni 0.12599 0.37562 0.87587 1.00000
  Ni18 Ni 0.37562 0.12599 0.87587 1.00000
  Ni19 Ni 0.00000 0.00000 0.25000 1.00000
  Ni20 Ni 0.62482 0.87624 0.37405 1.00000
  Ni21 Ni 0.87624 0.62482 0.37405 1.00000
  Ni22 Ni 0.00000 0.00000 0.75000 1.00000
  Ni23 Ni 0.62438 0.87401 0.87587 1.00000
  Ni24 Ni 0.87401 0.62438 0.87587 1.00000
  Sc1 Sc 0.24854 0.75146 0.25000 1.00000
  Sc2 Sc 0.75146 0.24854 0.25000 1.00000
  Sc3 Sc 0.00000 0.00000 0.49903 1.00000
  Sc4 Sc 0.00000 0.00000 0.00097 1.00000
Get direct link