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NaFe2I

Alexandria ALEX

Alex-ID: agm002863553 · Space group: I-42d (#122)

Basic Information

Formula
NaFe2I
Alex-ID
agm002863553
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
176.47
ų
Cell a
7.9942
Å
Cell b
7.9942
Å
Cell c
6.2911
Å
α angle
50.55
°
β angle
50.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaFe2I
I
2.00 · 25.0%
Na
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
1.5881
eV/atom
Formation energy
0.9587
eV/atom
Corrected total energy
-31.9197
eV
Raw total energy
-31.9197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1109
Total magnetisation
11.7575
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Fe NaI

Computed at

2017-01-20 23:06:19

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: agm002863553).

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 agm002863553
data_agm002863553
_cell_length_a     7.99417
_cell_length_b     7.99417
_cell_length_c     6.29112
_cell_angle_alpha  50.55377
_cell_angle_beta   50.55377
_cell_angle_gamma  90.00000
_cell_volume       176.46557
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.66597 0.12500 0.25000 1.00000
  Fe2 Fe 0.08403 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.33403 0.75000 1.00000
  Fe4 Fe 0.87500 0.91597 0.75000 1.00000
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