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Sc3Ga3IrPd2

Alexandria ALEX

Alex-ID: agm032117827 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Sc3Ga3IrPd2
Alex-ID
agm032117827
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
156.09
ų
Cell a
7.3628
Å
Cell b
7.3628
Å
Cell c
3.3249
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Ga3IrPd2
Sc
3.00 · 33.3%
Ga
3.00 · 33.3%
Ir
1.00 · 11.1%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.8390
eV/atom
Corrected total energy
-54.8805
eV
Raw total energy
-54.8805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_46_spg189

Decomposition

Sc3Ga3IrPd2

Computed at

2024-12-23 12:55:46

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: agm032117827).

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 agm032117827
data_agm032117827
_cell_length_a     7.36275
_cell_length_b     7.36275
_cell_length_c     3.32487
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00112
_cell_volume       156.09227
_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 0.61343 0.61343 0.00000 1.00000
  Sc2 Sc 0.99998 0.38649 0.00000 1.00000
  Sc3 Sc 0.38649 0.99998 0.00000 1.00000
  Ga1 Ga 0.72369 0.99995 0.50000 1.00000
  Ga2 Ga 0.99995 0.72369 0.50000 1.00000
  Ga3 Ga 0.27623 0.27623 0.50000 1.00000
  Ir1 Ir 0.99995 0.99995 0.00000 1.00000
  Pd1 Pd 0.66666 0.33329 0.50000 1.00000
  Pd2 Pd 0.33329 0.66666 0.50000 1.00000
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