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Sc4Ni2IrRh

Alexandria ALEX

Alex-ID: agm044173014 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sc4Ni2IrRh
Alex-ID
agm044173014
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
131.60
ų
Cell a
4.5119
Å
Cell b
4.5119
Å
Cell c
6.4646
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Ni2IrRh
Sc
4.00 · 50.0%
Ni
2.00 · 25.0%
Ir
1.00 · 12.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.7681
eV/atom
Corrected total energy
-59.2511
eV
Raw total energy
-59.2511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
5.0047
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_467_spg10

Decomposition

Sc6NiRh5 Sc8Ni4Ir3Rh ScNi

Computed at

2024-12-20 09:43:11

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: agm044173014).

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 agm044173014
data_agm044173014
_cell_length_a     4.51188
_cell_length_b     4.51188
_cell_length_c     6.46462
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       131.60048
_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 0.00000 0.50000 0.25441 1.00000
  Sc2 Sc 0.00000 0.50000 0.74559 1.00000
  Sc3 Sc 0.50000 0.00000 0.74559 1.00000
  Sc4 Sc 0.50000 0.00000 0.25441 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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