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HEAS Data Platform · Materials Science Database

Sc6Ni2Sb

Alexandria ALEX

Alex-ID: agm005803428 · Space group: Immm (#71)

Basic Information

Formula
Sc6Ni2Sb
Alex-ID
agm005803428
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
373.22
ų
Cell a
7.8662
Å
Cell b
7.8662
Å
Cell c
7.8662
Å
α angle
105.45
°
β angle
110.63
°
γ angle
112.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Ni2Sb
Sc
12.00 · 66.7%
Ni
4.00 · 22.2%
Sb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-0.4671
eV/atom
Corrected total energy
-115.7669
eV
Raw total energy
-115.7669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
17.7882
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Sc12Ni5Sb Sc2Sb

Computed at

2023-07-09 11:22:50.092278

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: agm005803428).

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 agm005803428
data_agm005803428
_cell_length_a     7.86617
_cell_length_b     7.86617
_cell_length_c     7.86617
_cell_angle_alpha  105.45098
_cell_angle_beta   110.62594
_cell_angle_gamma  112.41552
_cell_volume       373.21789
_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 0.52117 0.70559 0.81558 1.00000
  Sc2 Sc 0.47883 0.29441 0.18442 1.00000
  Sc3 Sc 0.10999 0.29441 0.81558 1.00000
  Sc4 Sc 0.89001 0.70559 0.18442 1.00000
  Sc5 Sc 0.78925 0.76738 0.55663 1.00000
  Sc6 Sc 0.21075 0.23262 0.44337 1.00000
  Sc7 Sc 0.21075 0.76738 0.97813 1.00000
  Sc8 Sc 0.78925 0.23262 0.02187 1.00000
  Sc9 Sc 0.69432 0.36951 0.67520 1.00000
  Sc10 Sc 0.30568 0.63049 0.32480 1.00000
  Sc11 Sc 0.30568 0.98088 0.67520 1.00000
  Sc12 Sc 0.69432 0.01912 0.32480 1.00000
  Ni1 Ni 0.50000 0.37157 0.87157 1.00000
  Ni2 Ni 0.50000 0.62843 0.12843 1.00000
  Ni3 Ni 0.64928 0.00000 0.64928 1.00000
  Ni4 Ni 0.35072 1.00000 0.35072 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
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