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ScTc4Ni

Alexandria ALEX

Alex-ID: agm005431001 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
ScTc4Ni
Alex-ID
agm005431001
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
95.99
ų
Cell a
5.1394
Å
Cell b
5.1394
Å
Cell c
5.1394
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTc4Ni
Sc
1.00 · 16.7%
Tc
4.00 · 66.7%
Ni
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3863
eV/atom
Formation energy
0.1603
eV/atom
Corrected total energy
-52.6178
eV
Raw total energy
-52.6178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Sc5Tc24 Tc3Ni ScNi2

Computed at

2023-03-21 20:40:36.996765

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: agm005431001).

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 agm005431001
data_agm005431001
_cell_length_a     5.13945
_cell_length_b     5.13945
_cell_length_c     5.13945
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       95.99184
_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
  Tc1 Tc 0.62434 0.62434 0.12698 1.00000
  Tc2 Tc 0.62434 0.12698 0.62434 1.00000
  Tc3 Tc 0.62434 0.62434 0.62434 1.00000
  Tc4 Tc 0.12698 0.62434 0.62434 1.00000
  Ni1 Ni 0.25000 0.25000 0.25000 1.00000
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