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Fe(NiSb4)2

Alexandria ALEX

Alex-ID: agm005999482 · Space group: P-1 (#2)

Basic Information

Formula
Fe(NiSb4)2
Alex-ID
agm005999482
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
267.86
ų
Cell a
5.3701
Å
Cell b
8.4910
Å
Cell c
7.5333
Å
α angle
128.74
°
β angle
90.18
°
γ angle
88.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(NiSb4)2
Ni
2.00 · 18.2%
Fe
1.00 · 9.1%
Sb
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2035
eV/atom
Formation energy
0.0512
eV/atom
Corrected total energy
-52.4463
eV
Raw total energy
-52.4463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0542
eV
DOS at Fermi level
5.9255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1485_spg12

Decomposition

NiSb2 FeNiSb6

Computed at

2023-10-14 18:26:12.370856

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: agm005999482).

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 agm005999482
data_agm005999482
_cell_length_a     5.37006
_cell_length_b     8.49105
_cell_length_c     7.53327
_cell_angle_alpha  128.73674
_cell_angle_beta   90.18431
_cell_angle_gamma  88.84790
_cell_volume       267.86466
_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
  Ni1 Ni 0.23964 0.36922 0.74754 1.00000
  Ni2 Ni 0.76037 0.63078 0.25245 1.00000
  Fe1 Fe 1.00000 1.00000 0.99999 1.00000
  Sb1 Sb 0.24473 0.59714 0.19093 1.00000
  Sb2 Sb 0.75527 0.40286 0.80904 1.00000
  Sb3 Sb 0.73586 0.86360 0.14963 1.00000
  Sb4 Sb 0.29085 0.15756 0.32832 1.00000
  Sb5 Sb 0.28580 0.69437 0.80392 1.00000
  Sb6 Sb 0.26413 0.13640 0.85035 1.00000
  Sb7 Sb 0.70915 0.84244 0.67166 1.00000
  Sb8 Sb 0.71419 0.30563 0.19606 1.00000
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