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Sc3Ni2Ir

Alexandria ALEX

Alex-ID: agm040748824 · Space group: Immm (#71)

Basic Information

Formula
Sc3Ni2Ir
Alex-ID
agm040748824
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
195.66
ų
Cell a
7.8368
Å
Cell b
7.8368
Å
Cell c
7.8368
Å
α angle
146.35
°
β angle
132.24
°
γ angle
59.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Ni2Ir
Sc
6.00 · 50.0%
Ni
4.00 · 33.3%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.6995
eV/atom
Corrected total energy
-87.2403
eV
Raw total energy
-87.2403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
6.7804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_142_spg12

Decomposition

Sc8Ni5Ir3 ScNi

Computed at

2024-10-26 02:36:16.313070

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: agm040748824).

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 agm040748824
data_agm040748824
_cell_length_a     7.83676
_cell_length_b     7.83676
_cell_length_c     7.83676
_cell_angle_alpha  146.35149
_cell_angle_beta   132.23972
_cell_angle_gamma  59.68946
_cell_volume       195.65838
_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 0.91751 0.66575 0.25175 1.00000
  Sc2 Sc 0.58600 0.33425 0.25175 1.00000
  Sc3 Sc 0.08249 0.33425 0.74825 1.00000
  Sc4 Sc 0.24731 0.00000 0.24731 1.00000
  Sc5 Sc 0.75269 0.00000 0.75269 1.00000
  Sc6 Sc 0.41400 0.66575 0.74825 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.17030 0.17030 0.00000 1.00000
  Ni3 Ni 0.82970 0.82970 0.00000 1.00000
  Ni4 Ni 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.66587 0.16587 0.50000 1.00000
  Ir2 Ir 0.33413 0.83413 0.50000 1.00000
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