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HEAS Data Platform · Materials Science Database

Sc2NiIr2

Alexandria ALEX

Alex-ID: agm003014010 · Space group: P4/mbm (#127)

Basic Information

Formula
Sc2NiIr2
Alex-ID
agm003014010
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
172.17
ų
Cell a
7.5238
Å
Cell b
7.5238
Å
Cell c
3.0415
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2NiIr2
Sc
4.00 · 40.0%
Ni
2.00 · 20.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.5300
eV/atom
Formation energy
-0.2956
eV/atom
Corrected total energy
-75.2943
eV
Raw total energy
-75.2943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.5331
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

ScNiIr ScIr

Computed at

2016-12-01 18:25:36

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: agm003014010).

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 agm003014010
data_agm003014010
_cell_length_a     7.52376
_cell_length_b     7.52376
_cell_length_c     3.04146
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.16781
_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 0.34808 0.84808 0.00000 1.00000
  Sc2 Sc 0.84808 0.65192 0.00000 1.00000
  Sc3 Sc 0.65192 0.15192 0.00000 1.00000
  Sc4 Sc 0.15192 0.34808 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.14854 0.64854 0.50000 1.00000
  Ir2 Ir 0.64854 0.85146 0.50000 1.00000
  Ir3 Ir 0.85146 0.35146 0.50000 1.00000
  Ir4 Ir 0.35146 0.14854 0.50000 1.00000
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