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Sc3Al2Ni7

Alexandria ALEX

Alex-ID: agm005617841 · Space group: R-3m (#166)

Basic Information

Formula
Sc3Al2Ni7
Alex-ID
agm005617841
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
167.33
ų
Cell a
4.9991
Å
Cell b
4.9991
Å
Cell c
8.2526
Å
α angle
72.37
°
β angle
72.37
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Al2Ni7
Sc
3.00 · 25.0%
Al
2.00 · 16.7%
Ni
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.5460
eV/atom
Corrected total energy
-73.5252
eV
Raw total energy
-73.5252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Sc3(AlNi3)2 Sc6Al7Ni16 ScNi2

Computed at

2023-06-13 03:09:35.209690

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: agm005617841).

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 agm005617841
data_agm005617841
_cell_length_a     4.99913
_cell_length_b     4.99913
_cell_length_c     8.25264
_cell_angle_alpha  72.36931
_cell_angle_beta   72.36932
_cell_angle_gamma  60.00000
_cell_volume       167.33299
_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 0.00000 0.00000 1.00000
  Sc2 Sc 0.86003 0.86003 0.41992 1.00000
  Sc3 Sc 0.13997 0.13997 0.58008 1.00000
  Al1 Al 0.66629 0.66629 0.00114 1.00000
  Al2 Al 0.33371 0.33371 0.99886 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.91842 0.41489 0.25180 1.00000
  Ni3 Ni 0.41489 0.91842 0.25180 1.00000
  Ni4 Ni 0.41489 0.41489 0.25180 1.00000
  Ni5 Ni 0.08158 0.58511 0.74820 1.00000
  Ni6 Ni 0.58511 0.58511 0.74820 1.00000
  Ni7 Ni 0.58511 0.08158 0.74820 1.00000
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