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Sc4In2Ni5

Alexandria ALEX

Alex-ID: agm006209682 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Sc4In2Ni5
Alex-ID
agm006209682
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
370.39
ų
Cell a
3.0936
Å
Cell b
7.1101
Å
Cell c
16.8391
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4In2Ni5
Sc
8.00 · 36.4%
Ni
10.00 · 45.5%
In
4.00 · 18.2%

Energy & Stability

Energy above hull
0.1499
eV/atom
Formation energy
-0.3596
eV/atom
Corrected total energy
-127.4810
eV
Raw total energy
-127.4810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
18.0658
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_653_spg55

Decomposition

Sc2InNi2 ScInNi ScNi2

Computed at

2023-11-06 07:01:05.666741

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: agm006209682).

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 agm006209682
data_agm006209682
_cell_length_a     3.09360
_cell_length_b     7.11005
_cell_length_c     16.83909
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       370.38626
_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 0.50000 0.79846 0.54958 1.00000
  Sc2 Sc 0.50000 0.20154 0.45042 1.00000
  Sc3 Sc 0.50000 0.29846 0.95042 1.00000
  Sc4 Sc 0.50000 0.70154 0.04958 1.00000
  Sc5 Sc 0.50000 0.89905 0.87587 1.00000
  Sc6 Sc 0.50000 0.10095 0.12413 1.00000
  Sc7 Sc 0.50000 0.39905 0.62413 1.00000
  Sc8 Sc 0.50000 0.60095 0.37587 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ni3 Ni 0.00000 0.81287 0.18285 1.00000
  Ni4 Ni 0.00000 0.18713 0.81715 1.00000
  Ni5 Ni 0.00000 0.31287 0.31715 1.00000
  Ni6 Ni 0.00000 0.68713 0.68285 1.00000
  Ni7 Ni 0.00000 0.89059 0.42760 1.00000
  Ni8 Ni 0.00000 0.10941 0.57240 1.00000
  Ni9 Ni 0.00000 0.39059 0.07240 1.00000
  Ni10 Ni 0.00000 0.60941 0.92760 1.00000
  In1 In 0.50000 0.98834 0.29519 1.00000
  In2 In 0.50000 0.01166 0.70481 1.00000
  In3 In 0.50000 0.48834 0.20481 1.00000
  In4 In 0.50000 0.51166 0.79519 1.00000
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