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ScTaNi

Alexandria ALEX

Alex-ID: agm002016991 · Space group: Cm (#8)

Basic Information

Formula
ScTaNi
Alex-ID
agm002016991
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
201.44
ų
Cell a
6.2409
Å
Cell b
5.0542
Å
Cell c
8.6144
Å
α angle
90.00
°
β angle
132.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTaNi
Sc
4.00 · 33.3%
Ta
4.00 · 33.3%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1926
eV/atom
Formation energy
-0.1472
eV/atom
Corrected total energy
-97.6388
eV
Raw total energy
-97.6388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
12.5989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_763_spg74

Decomposition

Ta ScNi

Computed at

2021-11-13 04:52:12.559394

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: agm002016991).

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 agm002016991
data_agm002016991
_cell_length_a     6.24090
_cell_length_b     5.05415
_cell_length_c     8.61445
_cell_angle_alpha  90.00000
_cell_angle_beta   132.15306
_cell_angle_gamma  90.00000
_cell_volume       201.44146
_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 0.08021 0.00000 0.17032 1.00000
  Sc2 Sc 0.08021 0.50000 0.67032 1.00000
  Sc3 Sc 0.76290 0.00000 0.35082 1.00000
  Sc4 Sc 0.76290 0.50000 0.85082 1.00000
  Ta1 Ta 0.38680 0.00000 0.66735 1.00000
  Ta2 Ta 0.38680 0.50000 0.16735 1.00000
  Ta3 Ta 0.09375 0.00000 0.84624 1.00000
  Ta4 Ta 0.09375 0.50000 0.34624 1.00000
  Ni1 Ni 0.58225 0.25109 0.01292 1.00000
  Ni2 Ni 0.58225 0.74891 0.01292 1.00000
  Ni3 Ni 0.58225 0.75109 0.51292 1.00000
  Ni4 Ni 0.58225 0.24891 0.51292 1.00000
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