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ScNiIr

Alexandria ALEX

Alex-ID: agm002016952 · Space group: Cc (#9)

Basic Information

Formula
ScNiIr
Alex-ID
agm002016952
Elements
3
Sites
12
Space group
Cc (#9)
Crystal system
monoclinic
Volume
183.47
ų
Cell a
4.6109
Å
Cell b
9.2890
Å
Cell c
4.9419
Å
α angle
90.00
°
β angle
119.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScNiIr
Sc
4.00 · 33.3%
Ni
4.00 · 33.3%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2268
eV/atom
Formation energy
-0.4747
eV/atom
Corrected total energy
-89.6025
eV
Raw total energy
-89.6025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
7.1863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6430_spg9

Decomposition

ScNiIr

Computed at

2021-11-13 04:40:46.974068

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: agm002016952).

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 agm002016952
data_agm002016952
_cell_length_a     4.61093
_cell_length_b     9.28902
_cell_length_c     4.94195
_cell_angle_alpha  90.00000
_cell_angle_beta   119.91176
_cell_angle_gamma  90.00000
_cell_volume       183.47318
_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 0.70333 0.12005 0.17637 1.00000
  Sc2 Sc 0.20333 0.87995 0.67637 1.00000
  Sc3 Sc 0.70333 0.62005 0.67637 1.00000
  Sc4 Sc 0.20333 0.37995 0.17637 1.00000
  Ni1 Ni 0.51923 0.91615 0.36559 1.00000
  Ni2 Ni 0.01923 0.08385 0.86559 1.00000
  Ni3 Ni 0.51923 0.41615 0.86559 1.00000
  Ni4 Ni 0.01923 0.58385 0.36559 1.00000
  Ir1 Ir 0.89484 0.83341 0.06486 1.00000
  Ir2 Ir 0.39484 0.16659 0.56486 1.00000
  Ir3 Ir 0.89484 0.33341 0.56486 1.00000
  Ir4 Ir 0.39484 0.66659 0.06486 1.00000
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