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HEAS Data Platform · Materials Science Database

Sc6Ni2IrPt3

Alexandria ALEX

Alex-ID: agm034609195 · Space group: Cmmm (#65)

Basic Information

Formula
Sc6Ni2IrPt3
Alex-ID
agm034609195
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
206.48
ų
Cell a
7.2560
Å
Cell b
7.2560
Å
Cell c
6.5416
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Ni2IrPt3
Sc
6.00 · 50.0%
Ni
2.00 · 16.7%
Ir
1.00 · 8.3%
Pt
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.9628
eV/atom
Corrected total energy
-88.2360
eV
Raw total energy
-88.2360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Sc8Ni4Ir3Pt Sc6NiPt5 Sc3NiPt2

Computed at

2025-01-06 23:50:01

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: agm034609195).

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 agm034609195
data_agm034609195
_cell_length_a     7.25600
_cell_length_b     7.25600
_cell_length_c     6.54162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.16431
_cell_volume       206.48339
_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 0.66654 0.33346 0.25786 1.00000
  Sc2 Sc 0.33346 0.66654 0.25786 1.00000
  Sc3 Sc 0.33346 0.66654 0.74214 1.00000
  Sc4 Sc 0.00000 0.00000 0.25698 1.00000
  Sc5 Sc 0.00000 0.00000 0.74302 1.00000
  Sc6 Sc 0.66654 0.33346 0.74214 1.00000
  Ni1 Ni 0.16654 0.83346 0.50000 1.00000
  Ni2 Ni 0.83346 0.16654 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.16631 0.83369 0.00000 1.00000
  Pt3 Pt 0.83369 0.16631 0.00000 1.00000
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