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Fe3SbN

Alexandria ALEX

Alex-ID: agm005507538 · Space group: Imma (#74)

Basic Information

Formula
Fe3SbN
Alex-ID
agm005507538
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
115.65
ų
Cell a
5.4497
Å
Cell b
5.4497
Å
Cell c
5.4497
Å
α angle
119.70
°
β angle
118.87
°
γ angle
91.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3SbN
Fe
6.00 · 60.0%
Sb
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1394
eV/atom
Formation energy
0.0005
eV/atom
Corrected total energy
-74.9210
eV
Raw total energy
-74.9210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
10.9110
Total magnetisation
6.1448
μB

Additional Information

Prototype ID

ABC3_6_spg140

Decomposition

Fe3N FeSb2 FeN

Computed at

2023-03-20 11:48:54.537941

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: agm005507538).

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 agm005507538
data_agm005507538
_cell_length_a     5.44970
_cell_length_b     5.44970
_cell_length_c     5.44970
_cell_angle_alpha  119.69750
_cell_angle_beta   118.86673
_cell_angle_gamma  91.24945
_cell_volume       115.65130
_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 0.22897 0.72897 0.00000 1.00000
  Fe2 Fe 0.77103 0.77103 0.50000 1.00000
  Fe3 Fe 0.77103 0.27103 0.00000 1.00000
  Fe4 Fe 0.22897 0.22897 0.50000 1.00000
  Fe5 Fe 0.70099 0.25000 0.45099 1.00000
  Fe6 Fe 0.29901 0.75000 0.54901 1.00000
  Sb1 Sb 0.75147 0.75000 0.00147 1.00000
  Sb2 Sb 0.24853 0.25000 0.99853 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.50000 0.50000 1.00000
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