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HEAS Data Platform · Materials Science Database

Sc5Sb2Ir

Alexandria ALEX

Alex-ID: agm044297735 · Space group: Pbam (#55)

Basic Information

Formula
Sc5Sb2Ir
Alex-ID
agm044297735
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
359.75
ų
Cell a
4.3133
Å
Cell b
7.3116
Å
Cell c
11.4072
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Sb2Ir
Sc
10.00 · 62.5%
Sb
4.00 · 25.0%
Ir
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.8382
eV/atom
Corrected total energy
-110.9388
eV
Raw total energy
-110.9388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
9.7815
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

Sc5Sb2Ir

Computed at

2024-10-16 01:24:40.411407

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: agm044297735).

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 agm044297735
data_agm044297735
_cell_length_a     4.31329
_cell_length_b     7.31165
_cell_length_c     11.40715
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.75022
_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 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Sc3 Sc 0.50000 0.34913 0.70399 1.00000
  Sc4 Sc 0.50000 0.65087 0.29601 1.00000
  Sc5 Sc 0.50000 0.15087 0.20399 1.00000
  Sc6 Sc 0.50000 0.84913 0.79601 1.00000
  Sc7 Sc 0.00000 0.18449 0.93666 1.00000
  Sc8 Sc 0.00000 0.81551 0.06334 1.00000
  Sc9 Sc 0.00000 0.31551 0.43666 1.00000
  Sc10 Sc 0.00000 0.68449 0.56334 1.00000
  Sb1 Sb 0.00000 0.06587 0.67292 1.00000
  Sb2 Sb 0.00000 0.93413 0.32708 1.00000
  Sb3 Sb 0.00000 0.43413 0.17292 1.00000
  Sb4 Sb 0.00000 0.56587 0.82708 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
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