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ScIn2IrRh2

Alexandria ALEX

Alex-ID: agm046847762 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
ScIn2IrRh2
Alex-ID
agm046847762
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
101.35
ų
Cell a
4.5775
Å
Cell b
4.5775
Å
Cell c
5.5849
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScIn2IrRh2
Sc
1.00 · 16.7%
In
2.00 · 33.3%
Ir
1.00 · 16.7%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.5986
eV/atom
Corrected total energy
-39.0266
eV
Raw total energy
-39.0266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
2.7821
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D2_535_spg65

Decomposition

ScInIr2 ScIn3Rh4

Computed at

2024-11-02 23:35:18.414021

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: agm046847762).

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 agm046847762
data_agm046847762
_cell_length_a     4.57751
_cell_length_b     4.57751
_cell_length_c     5.58491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       101.34558
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.66667 0.33333 0.67666 1.00000
  In2 In 0.33333 0.66667 0.32334 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.66667 0.33333 0.17462 1.00000
  Rh2 Rh 0.33333 0.66667 0.82538 1.00000
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