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NaAl9Fe2

Alexandria ALEX

Alex-ID: agm045442445 · Space group: P6/mmm (#191)

Basic Information

Formula
NaAl9Fe2
Alex-ID
agm045442445
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
201.22
ų
Cell a
8.3032
Å
Cell b
8.3032
Å
Cell c
3.3702
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAl9Fe2
Na
1.00 · 8.3%
Al
9.00 · 75.0%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-0.1947
eV/atom
Corrected total energy
-54.2910
eV
Raw total energy
-54.2910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0604
Total magnetisation
1.1861
μB

Additional Information

Prototype ID

AB2C9_102_spg65

Decomposition

Al13Fe4 Na Al

Computed at

2025-01-26 08:19:12

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: agm045442445).

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 agm045442445
data_agm045442445
_cell_length_a     8.30325
_cell_length_b     8.30325
_cell_length_c     3.37018
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       201.22403
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.40443 0.20222 0.50000 1.00000
  Al5 Al 0.20222 0.40443 0.50000 1.00000
  Al6 Al 0.20222 0.79778 0.50000 1.00000
  Al7 Al 0.79778 0.20222 0.50000 1.00000
  Al8 Al 0.79778 0.59557 0.50000 1.00000
  Al9 Al 0.59557 0.79778 0.50000 1.00000
  Fe1 Fe 0.33333 0.66667 0.00000 1.00000
  Fe2 Fe 0.66667 0.33333 0.00000 1.00000
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