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Na7Fe5

Alexandria ALEX

Alex-ID: agm007883789 · Space group: C2/m (#12)

Basic Information

Formula
Na7Fe5
Alex-ID
agm007883789
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.15
ų
Cell a
3.2999
Å
Cell b
4.4230
Å
Cell c
21.9466
Å
α angle
86.27
°
β angle
86.25
°
γ angle
68.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na7Fe5
Na
7.00 · 58.3%
Fe
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2952
eV/atom
Formation energy
0.2952
eV/atom
Corrected total energy
-48.0049
eV
Raw total energy
-48.0049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
8.0583
Total magnetisation
13.3378
μB

Additional Information

Prototype ID

A5B7_655_spg12

Decomposition

Fe Na

Computed at

2024-06-24 11:29:31.733878

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: agm007883789).

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 agm007883789
data_agm007883789
_cell_length_a     3.29987
_cell_length_b     4.42303
_cell_length_c     21.94663
_cell_angle_alpha  86.26659
_cell_angle_beta   86.24521
_cell_angle_gamma  68.03837
_cell_volume       296.15219
_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 0.84065 0.18241 0.15749 1.00000
  Na2 Na 0.15935 0.81759 0.84251 1.00000
  Na3 Na 0.06478 0.62453 0.26915 1.00000
  Na4 Na 0.93522 0.37547 0.73085 1.00000
  Na5 Na 0.28383 0.06298 0.38366 1.00000
  Na6 Na 0.50000 0.50000 0.50000 1.00000
  Na7 Na 0.71617 0.93702 0.61634 1.00000
  Fe1 Fe 0.70925 0.61746 0.95892 1.00000
  Fe2 Fe 0.29075 0.38254 0.04108 1.00000
  Fe3 Fe 0.58190 0.77226 0.07343 1.00000
  Fe4 Fe 0.41810 0.22774 0.92657 1.00000
  Fe5 Fe 0.00000 0.00000 0.00000 1.00000
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