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HEAS Data Platform · Materials Science Database

Sc(VNi)2

Alexandria ALEX

Alex-ID: agm012548622 · Space group: P-1 (#2)

Basic Information

Formula
Sc(VNi)2
Alex-ID
agm012548622
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
145.25
ų
Cell a
4.9745
Å
Cell b
4.9057
Å
Cell c
7.2544
Å
α angle
106.90
°
β angle
83.08
°
γ angle
120.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(VNi)2
Sc
2.00 · 20.0%
V
4.00 · 40.0%
Ni
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2912
eV/atom
Formation energy
-0.0287
eV/atom
Corrected total energy
-72.5599
eV
Raw total energy
-72.5599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
12.7534
Total magnetisation
2.7524
μB

Additional Information

Prototype ID

AB2C2_392_spg70

Decomposition

V3Ni ScNi2 ScNi

Computed at

2024-07-13 15:11:22.863557

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: agm012548622).

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 agm012548622
data_agm012548622
_cell_length_a     4.97446
_cell_length_b     4.90570
_cell_length_c     7.25441
_cell_angle_alpha  106.90459
_cell_angle_beta   83.07615
_cell_angle_gamma  120.90101
_cell_volume       145.24952
_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 0.99722 0.69087 0.35140 1.00000
  Sc2 Sc 0.00278 0.30913 0.64860 1.00000
  V1 V 0.27191 0.28484 0.16870 1.00000
  V2 V 0.33765 0.05897 0.78026 1.00000
  V3 V 0.66235 0.94103 0.21974 1.00000
  V4 V 0.72809 0.71516 0.83130 1.00000
  Ni1 Ni 0.24305 0.73366 0.99670 1.00000
  Ni2 Ni 0.50386 0.25637 0.49437 1.00000
  Ni3 Ni 0.75695 0.26634 0.00330 1.00000
  Ni4 Ni 0.49614 0.74363 0.50563 1.00000
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