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Sc6Ir3PdRh2

Alexandria ALEX

Alex-ID: agm034404320 · Space group: Immm (#71)

Basic Information

Formula
Sc6Ir3PdRh2
Alex-ID
agm034404320
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
204.52
ų
Cell a
7.9468
Å
Cell b
7.9468
Å
Cell c
7.9468
Å
α angle
146.40
°
β angle
131.99
°
γ angle
59.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Ir3PdRh2
Sc
6.00 · 50.0%
Ir
3.00 · 25.0%
Pd
1.00 · 8.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.0229
eV/atom
Corrected total energy
-96.7423
eV
Raw total energy
-96.7423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_319_spg12

Decomposition

Sc2IrPd Sc3IrRh2 Sc3Ir2Rh

Computed at

2024-10-26 02:43:12.357021

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: agm034404320).

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 agm034404320
data_agm034404320
_cell_length_a     7.94679
_cell_length_b     7.94679
_cell_length_c     7.94679
_cell_angle_alpha  146.40290
_cell_angle_beta   131.99284
_cell_angle_gamma  59.86846
_cell_volume       204.52082
_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 0.41659 0.66807 0.74852 1.00000
  Sc2 Sc 0.08045 0.33193 0.74852 1.00000
  Sc3 Sc 0.58341 0.33193 0.25148 1.00000
  Sc4 Sc 0.75326 0.00000 0.75326 1.00000
  Sc5 Sc 0.24674 0.00000 0.24674 1.00000
  Sc6 Sc 0.91955 0.66807 0.25148 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.66637 0.16637 0.50000 1.00000
  Ir3 Ir 0.33363 0.83363 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.16618 0.16618 0.00000 1.00000
  Rh2 Rh 0.83382 0.83382 0.00000 1.00000
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