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Sc6Ni3Ir2Pt

Alexandria ALEX

Alex-ID: agm039166318 · Space group: Immm (#71)

Basic Information

Formula
Sc6Ni3Ir2Pt
Alex-ID
agm039166318
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
200.08
ų
Cell a
7.8881
Å
Cell b
7.8881
Å
Cell c
7.8881
Å
α angle
146.38
°
β angle
132.01
°
γ angle
59.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Ni3Ir2Pt
Sc
6.00 · 50.0%
Ni
3.00 · 25.0%
Ir
2.00 · 16.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.8280
eV/atom
Corrected total energy
-89.0869
eV
Raw total energy
-89.0869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
6.3289
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_319_spg12

Decomposition

Sc3Ni2Pt Sc8Ni4Ir3Pt Sc3NiPt2

Computed at

2024-11-01 05:34:32.661855

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: agm039166318).

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 agm039166318
data_agm039166318
_cell_length_a     7.88809
_cell_length_b     7.88809
_cell_length_c     7.88809
_cell_angle_alpha  146.38114
_cell_angle_beta   132.00926
_cell_angle_gamma  59.86828
_cell_volume       200.08340
_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 0.91669 0.16810 0.74859 1.00000
  Sc2 Sc 0.58050 0.83190 0.74859 1.00000
  Sc3 Sc 0.08331 0.83190 0.25141 1.00000
  Sc4 Sc 0.25348 0.50000 0.75348 1.00000
  Sc5 Sc 0.74652 0.50000 0.24652 1.00000
  Sc6 Sc 0.41950 0.16810 0.25141 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.16939 0.66939 0.50000 1.00000
  Ni3 Ni 0.83061 0.33061 0.50000 1.00000
  Ir1 Ir 0.66590 0.66590 0.00000 1.00000
  Ir2 Ir 0.33410 0.33410 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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