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HEAS Data Platform · Materials Science Database

Sc4NiAg3

Alexandria ALEX

Alex-ID: agm005988397 · Space group: P4/mmm (#123)

Basic Information

Formula
Sc4NiAg3
Alex-ID
agm005988397
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
153.79
ų
Cell a
3.3472
Å
Cell b
3.3472
Å
Cell c
13.7260
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4NiAg3
Sc
4.00 · 50.0%
Ni
1.00 · 12.5%
Ag
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.3248
eV/atom
Corrected total energy
-42.2619
eV
Raw total energy
-42.2619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

ScNi ScAg

Computed at

2023-10-05 04:22:10.984243

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: agm005988397).

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 agm005988397
data_agm005988397
_cell_length_a     3.34725
_cell_length_b     3.34725
_cell_length_c     13.72600
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       153.78689
_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 0.89056 1.00000
  Sc2 Sc 0.00000 0.00000 0.10944 1.00000
  Sc3 Sc 0.00000 0.00000 0.37011 1.00000
  Sc4 Sc 0.00000 0.00000 0.62989 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.24123 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.75877 1.00000
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