Navigation

HEAS Data Platform · Materials Science Database

Sc2PIr6

Alexandria ALEX

Alex-ID: agm005809908 · Space group: Fm-3m (#225)

Basic Information

Formula
Sc2PIr6
Alex-ID
agm005809908
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
142.66
ų
Cell a
5.8655
Å
Cell b
5.8655
Å
Cell c
5.8651
Å
α angle
59.99
°
β angle
59.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2PIr6
Sc
2.00 · 22.2%
P
1.00 · 11.1%
Ir
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-0.6735
eV/atom
Corrected total energy
-77.3000
eV
Raw total energy
-77.3000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_545_spg225

Decomposition

ScIr7 ScIr2 Sc2P2Ir5

Computed at

2023-07-12 22:02:39.601353

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: agm005809908).

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 agm005809908
data_agm005809908
_cell_length_a     5.86553
_cell_length_b     5.86553
_cell_length_c     5.86509
_cell_angle_alpha  59.99262
_cell_angle_beta   59.99260
_cell_angle_gamma  59.99225
_cell_volume       142.65912
_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 0.24998 0.24998 0.24993 1.00000
  Sc2 Sc 0.75002 0.75002 0.75007 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.23173 0.23173 0.76821 1.00000
  Ir2 Ir 0.23170 0.76825 0.23173 1.00000
  Ir3 Ir 0.76830 0.23175 0.76827 1.00000
  Ir4 Ir 0.76825 0.23170 0.23173 1.00000
  Ir5 Ir 0.23175 0.76830 0.76827 1.00000
  Ir6 Ir 0.76827 0.76827 0.23179 1.00000
Get direct link