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HEAS Data Platform · Materials Science Database

Sc3Ti7Ni4

Alexandria ALEX

Alex-ID: agm010052368 · Space group: C2/m (#12)

Basic Information

Formula
Sc3Ti7Ni4
Alex-ID
agm010052368
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.92
ų
Cell a
3.2467
Å
Cell b
8.3157
Å
Cell c
9.5184
Å
α angle
71.14
°
β angle
80.20
°
γ angle
78.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Ti7Ni4
Sc
3.00 · 21.4%
Ti
7.00 · 50.0%
Ni
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1154
eV/atom
Formation energy
-0.1668
eV/atom
Corrected total energy
-99.7297
eV
Raw total energy
-99.7297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Ti2Ni Ti ScNi

Computed at

2024-04-06 14:57:53

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: agm010052368).

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 agm010052368
data_agm010052368
_cell_length_a     3.24674
_cell_length_b     8.31571
_cell_length_c     9.51842
_cell_angle_alpha  71.13726
_cell_angle_beta   80.19692
_cell_angle_gamma  78.75516
_cell_volume       236.92085
_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 0.68202 0.81337 0.82295 1.00000
  Sc2 Sc 0.31798 0.18663 0.17705 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.68330 0.16810 0.46510 1.00000
  Ti2 Ti 0.49868 0.77238 0.23016 1.00000
  Ti3 Ti 0.16694 0.58413 0.08224 1.00000
  Ti4 Ti 0.31670 0.83190 0.53490 1.00000
  Ti5 Ti 0.83306 0.41587 0.91776 1.00000
  Ti6 Ti 0.00000 0.00000 0.00000 1.00000
  Ti7 Ti 0.50132 0.22762 0.76984 1.00000
  Ni1 Ni 0.34322 0.57146 0.74193 1.00000
  Ni2 Ni 0.65678 0.42854 0.25807 1.00000
  Ni3 Ni 0.12949 0.07651 0.66540 1.00000
  Ni4 Ni 0.87051 0.92349 0.33460 1.00000
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