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ScTiIr

Alexandria ALEX

Alex-ID: agm005677142 · Space group: P-62m (#189)

Basic Information

Formula
ScTiIr
Alex-ID
agm005677142
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
328.50
ų
Cell a
6.5848
Å
Cell b
7.9041
Å
Cell c
7.9041
Å
α angle
67.25
°
β angle
65.38
°
γ angle
65.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTiIr
Sc
6.00 · 33.3%
Ti
6.00 · 33.3%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-0.7377
eV/atom
Corrected total energy
-151.8033
eV
Raw total energy
-151.8033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
25.0905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

Sc11Ir4 Sc5Ir3 Ti2Ir

Computed at

2023-06-18 10:09:37.317709

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: agm005677142).

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 agm005677142
data_agm005677142
_cell_length_a     6.58482
_cell_length_b     7.90415
_cell_length_c     7.90415
_cell_angle_alpha  67.25012
_cell_angle_beta   65.38353
_cell_angle_gamma  65.38353
_cell_volume       328.50357
_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 0.17634 0.03847 0.53847 1.00000
  Sc2 Sc 0.75328 0.96153 0.46153 1.00000
  Sc3 Sc 0.33034 0.75001 0.25001 1.00000
  Sc4 Sc 0.33036 0.24999 0.74999 1.00000
  Sc5 Sc 0.75337 0.46152 0.96152 1.00000
  Sc6 Sc 0.17642 0.53848 0.03848 1.00000
  Ti1 Ti 0.00380 0.00000 1.00000 1.00000
  Ti2 Ti 0.00380 0.50000 0.50000 1.00000
  Ti3 Ti 0.75354 0.37457 0.37446 1.00000
  Ti4 Ti 0.50257 0.62543 0.62554 1.00000
  Ti5 Ti 0.50257 0.12554 0.12543 1.00000
  Ti6 Ti 0.75354 0.87446 0.87457 1.00000
  Ir1 Ir 0.75286 0.25001 0.75001 1.00000
  Ir2 Ir 0.75289 0.74999 0.24999 1.00000
  Ir3 Ir 0.08700 0.16650 0.16646 1.00000
  Ir4 Ir 0.41996 0.83350 0.83354 1.00000
  Ir5 Ir 0.41996 0.33354 0.33350 1.00000
  Ir6 Ir 0.08700 0.66646 0.66650 1.00000
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