Navigation

HEAS Data Platform · Materials Science Database

Fe(NiSb2)2

Alexandria ALEX

Alex-ID: agm013131968 · Space group: C2/m (#12)

Basic Information

Formula
Fe(NiSb2)2
Alex-ID
agm013131968
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.15
ų
Cell a
6.4359
Å
Cell b
6.4359
Å
Cell c
6.6433
Å
α angle
60.16
°
β angle
119.84
°
γ angle
144.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(NiSb2)2
Fe
1.00 · 14.3%
Ni
2.00 · 28.6%
Sb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.1444
eV/atom
Corrected total energy
-37.5311
eV
Raw total energy
-37.5311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
4.6401
Total magnetisation
0.6663
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

FeNiSb6 NiSb Fe

Computed at

2025-06-12 02:31:01

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: agm013131968).

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 agm013131968
data_agm013131968
_cell_length_a     6.43595
_cell_length_b     6.43595
_cell_length_c     6.64334
_cell_angle_alpha  60.15971
_cell_angle_beta   119.84029
_cell_angle_gamma  144.84317
_cell_volume       135.15441
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.25505 0.74495 0.26176 1.00000
  Ni2 Ni 0.74495 0.25505 0.73824 1.00000
  Sb1 Sb 0.12131 0.87869 0.45811 1.00000
  Sb2 Sb 0.87869 0.12131 0.54189 1.00000
  Sb3 Sb 0.37458 0.62542 0.03836 1.00000
  Sb4 Sb 0.62542 0.37458 0.96164 1.00000
Get direct link