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Fe2Rh6N

Alexandria ALEX

Alex-ID: agm097692941 · Space group: P4/mmm (#123)

Basic Information

Formula
Fe2Rh6N
Alex-ID
agm097692941
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
122.25
ų
Cell a
3.9699
Å
Cell b
3.9699
Å
Cell c
7.7568
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Rh6N
Fe
2.00 · 22.2%
Rh
6.00 · 66.7%
N
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1613
eV/atom
Formation energy
0.0632
eV/atom
Corrected total energy
-68.4179
eV
Raw total energy
-68.4179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8373
Total magnetisation
9.4220
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

FeRh7 FeRh3 FeN

Computed at

2025-04-07 03:16:57

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: agm097692941).

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 agm097692941
data_agm097692941
_cell_length_a     3.96989
_cell_length_b     3.96989
_cell_length_c     7.75685
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       122.24818
_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 0.76788 1.00000
  Fe2 Fe 0.50000 0.50000 0.23212 1.00000
  Rh1 Rh 0.00000 0.00000 0.76286 1.00000
  Rh2 Rh 0.00000 0.00000 0.23714 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
  Rh4 Rh 0.00000 0.50000 0.00000 1.00000
  Rh5 Rh 0.50000 0.00000 0.50000 1.00000
  Rh6 Rh 0.50000 0.00000 0.00000 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
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