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HEAS Data Platform · Materials Science Database

Sc25InIr7

Alexandria ALEX

Alex-ID: agm005250126 · Space group: Fm-3 (#202)

Alexandria Database API

Basic Information

Formula
Sc25InIr7
Alex-ID
agm005250126
Elements
3
Sites
66
Space group
Fm-3 (#202)
Crystal system
cubic
Volume
1,376.57
ų
Cell a
12.4864
Å
Cell b
12.4864
Å
Cell c
12.4864
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc25InIr7
Sc
50.00 · 75.8%
In
2.00 · 3.0%
Ir
14.00 · 21.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5937
eV/atom
Corrected total energy
-485.3529
eV
Raw total energy
-485.3529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0370
eV
DOS at Fermi level
47.4238
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB7C25_0_spg202

Decomposition

Sc25InIr7

Computed at

2023-01-01 22:41:50.129676

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: agm005250126).

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 agm005250126
data_agm005250126
_cell_length_a     12.48640
_cell_length_b     12.48640
_cell_length_c     12.48640
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       1376.56506
_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 0.78747 0.21253 0.21253 1.00000
  Sc2 Sc 0.21253 0.78747 0.78747 1.00000
  Sc3 Sc 0.21253 0.78747 0.21253 1.00000
  Sc4 Sc 0.78747 0.21253 0.78747 1.00000
  Sc5 Sc 0.21253 0.21253 0.78747 1.00000
  Sc6 Sc 0.78747 0.78747 0.21253 1.00000
  Sc7 Sc 0.44796 0.26836 0.73164 1.00000
  Sc8 Sc 0.55204 0.73164 0.26836 1.00000
  Sc9 Sc 0.26836 0.44796 0.55204 1.00000
  Sc10 Sc 0.73164 0.55204 0.44796 1.00000
  Sc11 Sc 0.73164 0.44796 0.26836 1.00000
  Sc12 Sc 0.26836 0.55204 0.73164 1.00000
  Sc13 Sc 0.55204 0.26836 0.44796 1.00000
  Sc14 Sc 0.44796 0.73164 0.55204 1.00000
  Sc15 Sc 0.26836 0.73164 0.44796 1.00000
  Sc16 Sc 0.73164 0.26836 0.55204 1.00000
  Sc17 Sc 0.55204 0.44796 0.73164 1.00000
  Sc18 Sc 0.44796 0.55204 0.26836 1.00000
  Sc19 Sc 0.32410 0.98986 0.19400 1.00000
  Sc20 Sc 0.67590 0.01014 0.80600 1.00000
  Sc21 Sc 0.98986 0.32410 0.49204 1.00000
  Sc22 Sc 0.19400 0.49204 0.32410 1.00000
  Sc23 Sc 0.19400 0.32410 0.98986 1.00000
  Sc24 Sc 0.01014 0.67590 0.50796 1.00000
  Sc25 Sc 0.80600 0.50796 0.67590 1.00000
  Sc26 Sc 0.80600 0.67590 0.01014 1.00000
  Sc27 Sc 0.49204 0.19400 0.98986 1.00000
  Sc28 Sc 0.49204 0.98986 0.32410 1.00000
  Sc29 Sc 0.50796 0.80600 0.01014 1.00000
  Sc30 Sc 0.50796 0.01014 0.67590 1.00000
  Sc31 Sc 0.32410 0.19400 0.49204 1.00000
  Sc32 Sc 0.67590 0.80600 0.50796 1.00000
  Sc33 Sc 0.98986 0.49204 0.19400 1.00000
  Sc34 Sc 0.01014 0.50796 0.80600 1.00000
  Sc35 Sc 0.98986 0.19400 0.32410 1.00000
  Sc36 Sc 0.01014 0.80600 0.67590 1.00000
  Sc37 Sc 0.49204 0.32410 0.19400 1.00000
  Sc38 Sc 0.50796 0.67590 0.80600 1.00000
  Sc39 Sc 0.19400 0.98986 0.49204 1.00000
  Sc40 Sc 0.80600 0.01014 0.50796 1.00000
  Sc41 Sc 0.32410 0.49204 0.98986 1.00000
  Sc42 Sc 0.67590 0.50796 0.01014 1.00000
  Sc43 Sc 0.09074 0.09074 0.09074 1.00000
  Sc44 Sc 0.90926 0.90926 0.90926 1.00000
  Sc45 Sc 0.09074 0.09074 0.72778 1.00000
  Sc46 Sc 0.09074 0.72778 0.09074 1.00000
  Sc47 Sc 0.90926 0.90926 0.27222 1.00000
  Sc48 Sc 0.90926 0.27222 0.90926 1.00000
  Sc49 Sc 0.72778 0.09074 0.09074 1.00000
  Sc50 Sc 0.27222 0.90926 0.90926 1.00000
  In1 In 0.25000 0.25000 0.25000 1.00000
  In2 In 0.75000 0.75000 0.75000 1.00000
  Ir1 Ir 0.36784 0.06249 0.93751 1.00000
  Ir2 Ir 0.63216 0.93751 0.06249 1.00000
  Ir3 Ir 0.06249 0.36784 0.63216 1.00000
  Ir4 Ir 0.93751 0.63216 0.36784 1.00000
  Ir5 Ir 0.93751 0.36784 0.06249 1.00000
  Ir6 Ir 0.06249 0.63216 0.93751 1.00000
  Ir7 Ir 0.63216 0.06249 0.36784 1.00000
  Ir8 Ir 0.36784 0.93751 0.63216 1.00000
  Ir9 Ir 0.06249 0.93751 0.36784 1.00000
  Ir10 Ir 0.93751 0.06249 0.63216 1.00000
  Ir11 Ir 0.63216 0.36784 0.93751 1.00000
  Ir12 Ir 0.36784 0.63216 0.06249 1.00000
  Ir13 Ir 0.00000 0.00000 0.00000 1.00000
  Ir14 Ir 0.50000 0.50000 0.50000 1.00000
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