Navigation

HEAS Data Platform · Materials Science Database

Fe3(NiAg)2

Alexandria ALEX

Alex-ID: agm009809442 · Space group: C2/m (#12)

Basic Information

Formula
Fe3(NiAg)2
Alex-ID
agm009809442
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.78
ų
Cell a
4.5977
Å
Cell b
4.5977
Å
Cell c
5.9355
Å
α angle
97.06
°
β angle
97.06
°
γ angle
48.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3(NiAg)2
Fe
3.00 · 42.9%
Ni
2.00 · 28.6%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2880
eV/atom
Formation energy
0.2530
eV/atom
Corrected total energy
-40.8874
eV
Raw total energy
-40.8874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
5.1224
Total magnetisation
9.7043
μB

Additional Information

Prototype ID

A2B2C3_101_spg12

Decomposition

FeNi Fe Ag

Computed at

2024-07-09 09:15:04.158845

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: agm009809442).

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 agm009809442
data_agm009809442
_cell_length_a     4.59765
_cell_length_b     4.59765
_cell_length_c     5.93547
_cell_angle_alpha  97.05650
_cell_angle_beta   97.05650
_cell_angle_gamma  48.97055
_cell_volume       93.78194
_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
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.62762 0.62762 0.42418 1.00000
  Fe3 Fe 0.37238 0.37238 0.57582 1.00000
  Ni1 Ni 0.92804 0.92804 0.30696 1.00000
  Ni2 Ni 0.07196 0.07196 0.69304 1.00000
  Ag1 Ag 0.78817 0.78817 0.84804 1.00000
  Ag2 Ag 0.21183 0.21183 0.15196 1.00000
Get direct link