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Sc3In3Ni2Pt

Alexandria ALEX

Alex-ID: agm036331062 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Sc3In3Ni2Pt
Alex-ID
agm036331062
Elements
4
Sites
18
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
334.38
ų
Cell a
7.4971
Å
Cell b
7.4971
Å
Cell c
6.8695
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3In3Ni2Pt
Sc
6.00 · 33.3%
In
6.00 · 33.3%
Ni
4.00 · 22.2%
Pt
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.6236
eV/atom
Corrected total energy
-101.1431
eV
Raw total energy
-101.1431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
15.6748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_125_spg1

Decomposition

ScInNi Sc3In3NiPt2

Computed at

2024-12-04 10:53:47

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: agm036331062).

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 agm036331062
data_agm036331062
_cell_length_a     7.49706
_cell_length_b     7.49706
_cell_length_c     6.86946
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       334.37615
_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 0.73570 0.07027 0.50000 1.00000
  Sc2 Sc 0.33458 0.26430 0.50000 1.00000
  Sc3 Sc 0.92973 0.66542 0.50000 1.00000
  Sc4 Sc 0.33407 0.26411 0.00000 1.00000
  Sc5 Sc 0.73589 0.06995 0.00000 1.00000
  Sc6 Sc 0.93005 0.66593 0.00000 1.00000
  In1 In 0.59274 0.65701 0.24997 1.00000
  In2 In 0.06427 0.40726 0.24997 1.00000
  In3 In 0.34299 0.93573 0.24997 1.00000
  In4 In 0.59274 0.65701 0.75003 1.00000
  In5 In 0.06427 0.40726 0.75003 1.00000
  In6 In 0.34299 0.93573 0.75003 1.00000
  Ni1 Ni 0.33333 0.66667 0.50000 1.00000
  Ni2 Ni 0.33333 0.66667 0.00000 1.00000
  Ni3 Ni 0.66667 0.33333 0.24933 1.00000
  Ni4 Ni 0.66667 0.33333 0.75067 1.00000
  Pt1 Pt 0.00000 0.00000 0.74965 1.00000
  Pt2 Pt 0.00000 0.00000 0.25035 1.00000
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