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HEAS Data Platform · Materials Science Database

Sc6Co2NiIr3

Alexandria ALEX

Alex-ID: agm049565435 · Space group: Immm (#71)

Basic Information

Formula
Sc6Co2NiIr3
Alex-ID
agm049565435
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
195.76
ų
Cell a
7.8175
Å
Cell b
7.8175
Å
Cell c
7.8175
Å
α angle
146.40
°
β angle
131.63
°
γ angle
60.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Co2NiIr3
Sc
6.00 · 50.0%
Co
2.00 · 16.7%
Ni
1.00 · 8.3%
Ir
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.7441
eV/atom
Corrected total energy
-93.5329
eV
Raw total energy
-93.5329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
4.4994
Total magnetisation
0.9588
μB

Additional Information

Prototype ID

AB2C3D6_208_spg12

Decomposition

Sc2NiIr Sc2CoIr

Computed at

2024-12-12 00:42:24

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: agm049565435).

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 agm049565435
data_agm049565435
_cell_length_a     7.81748
_cell_length_b     7.81748
_cell_length_c     7.81748
_cell_angle_alpha  146.40426
_cell_angle_beta   131.63186
_cell_angle_gamma  60.17818
_cell_volume       195.76103
_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 0.08122 0.33239 0.74883 1.00000
  Sc2 Sc 0.41644 0.66761 0.74883 1.00000
  Sc3 Sc 0.91878 0.66761 0.25117 1.00000
  Sc4 Sc 0.75253 0.00000 0.75253 1.00000
  Sc5 Sc 0.24747 0.00000 0.24747 1.00000
  Sc6 Sc 0.58356 0.33239 0.25117 1.00000
  Co1 Co 0.83395 0.83395 0.00000 1.00000
  Co2 Co 0.16605 0.16605 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.33378 0.83378 0.50000 1.00000
  Ir3 Ir 0.66622 0.16622 0.50000 1.00000
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