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Sc2Al5Tc2Ni

Alexandria ALEX

Alex-ID: agm005140446 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc2Al5Tc2Ni
Alex-ID
agm005140446
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
332.56
ų
Cell a
3.1920
Å
Cell b
10.2071
Å
Cell c
10.2071
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Al5Tc2Ni
Sc
4.00 · 20.0%
Al
10.00 · 50.0%
Tc
4.00 · 20.0%
Ni
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2553
eV/atom
Formation energy
-0.3005
eV/atom
Corrected total energy
-121.8243
eV
Raw total energy
-121.8243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
17.3417
Total magnetisation
0.0105
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

ScAl2Ni AlTc2 Al2Tc Sc2Al3Tc

Computed at

2022-07-14 11:40:06.122294

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: agm005140446).

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 agm005140446
data_agm005140446
_cell_length_a     3.19202
_cell_length_b     10.20711
_cell_length_c     10.20711
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.56063
_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 0.68807 0.18807 1.00000
  Sc2 Sc 0.00000 0.31193 0.81193 1.00000
  Sc3 Sc 0.00000 0.18807 0.31193 1.00000
  Sc4 Sc 0.00000 0.81193 0.68807 1.00000
  Al1 Al 0.50000 0.18801 0.04923 1.00000
  Al2 Al 0.50000 0.81199 0.95077 1.00000
  Al3 Al 0.50000 0.04923 0.81199 1.00000
  Al4 Al 0.50000 0.68801 0.45077 1.00000
  Al5 Al 0.50000 0.95077 0.18801 1.00000
  Al6 Al 0.50000 0.31199 0.54923 1.00000
  Al7 Al 0.50000 0.54923 0.68801 1.00000
  Al8 Al 0.50000 0.45077 0.31199 1.00000
  Al9 Al 0.50000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.13266 0.63266 1.00000
  Tc2 Tc 0.00000 0.86734 0.36734 1.00000
  Tc3 Tc 0.00000 0.63266 0.86734 1.00000
  Tc4 Tc 0.00000 0.36734 0.13266 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
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