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Sc6ZnCo2Ir3

Alexandria ALEX

Alex-ID: agm045246967 · Space group: Immm (#71)

Basic Information

Formula
Sc6ZnCo2Ir3
Alex-ID
agm045246967
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
199.34
ų
Cell a
7.8844
Å
Cell b
7.8844
Å
Cell c
7.8844
Å
α angle
146.42
°
β angle
132.10
°
γ angle
59.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6ZnCo2Ir3
Sc
6.00 · 50.0%
Zn
1.00 · 8.3%
Co
2.00 · 16.7%
Ir
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-0.7164
eV/atom
Corrected total energy
-88.6950
eV
Raw total energy
-88.6950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
5.7771
Total magnetisation
0.1821
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Sc3Zn2Ir Sc3ZnIr2 Sc2CoIr

Computed at

2024-11-08 22:00:35.984790

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: agm045246967).

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 agm045246967
data_agm045246967
_cell_length_a     7.88445
_cell_length_b     7.88445
_cell_length_c     7.88445
_cell_angle_alpha  146.42071
_cell_angle_beta   132.09660
_cell_angle_gamma  59.76792
_cell_volume       199.33628
_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 0.91610 0.67012 0.24599 1.00000
  Sc2 Sc 0.57587 0.32988 0.24599 1.00000
  Sc3 Sc 0.08390 0.32988 0.75401 1.00000
  Sc4 Sc 0.25859 0.00000 0.25859 1.00000
  Sc5 Sc 0.74141 0.00000 0.74141 1.00000
  Sc6 Sc 0.42413 0.67012 0.75401 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.66627 0.16627 0.50000 1.00000
  Co2 Co 0.33373 0.83373 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.16459 0.16459 0.00000 1.00000
  Ir3 Ir 0.83541 0.83541 0.00000 1.00000
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