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NaAlFeF6

Alexandria ALEX

Alex-ID: agm018906263 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
NaAlFeF6
Alex-ID
agm018906263
Elements
4
Sites
27
Space group
P321 (#150)
Crystal system
trigonal
Volume
327.84
ų
Cell a
8.8364
Å
Cell b
8.8364
Å
Cell c
4.8483
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAlFeF6
Na
3.00 · 11.1%
Al
3.00 · 11.1%
Fe
3.00 · 11.1%
F
18.00 · 66.7%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-3.3174
eV/atom
Corrected total energy
-155.7208
eV
Raw total energy
-147.5218
eV

Electronic Structure

Indirect band gap
4.0416
eV
Direct band gap
4.0628
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABCD6_33_spg150

Decomposition

NaAlFeF6

Computed at

2024-11-14 16:17:40.256176

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: agm018906263).

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 agm018906263
data_agm018906263
_cell_length_a     8.83638
_cell_length_b     8.83638
_cell_length_c     4.84829
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       327.84466
_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 0.70364 0.00000 0.50000 1.00000
  Na2 Na 0.29636 0.29636 0.50000 1.00000
  Na3 Na 0.00000 0.70364 0.50000 1.00000
  Al1 Al 0.66667 0.33333 0.49927 1.00000
  Al2 Al 0.33333 0.66667 0.50073 1.00000
  Al3 Al 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.63618 0.63618 0.00000 1.00000
  Fe2 Fe 0.00000 0.36382 0.00000 1.00000
  Fe3 Fe 0.36382 0.00000 0.00000 1.00000
  F1 F 0.88322 0.80050 0.20751 1.00000
  F2 F 0.91728 0.11678 0.20751 1.00000
  F3 F 0.19950 0.08272 0.20751 1.00000
  F4 F 0.08272 0.19950 0.79249 1.00000
  F5 F 0.11678 0.91728 0.79249 1.00000
  F6 F 0.80050 0.88322 0.79249 1.00000
  F7 F 0.56662 0.42929 0.27441 1.00000
  F8 F 0.57071 0.13733 0.27441 1.00000
  F9 F 0.86267 0.43338 0.27441 1.00000
  F10 F 0.13733 0.57071 0.72559 1.00000
  F11 F 0.43338 0.86267 0.72559 1.00000
  F12 F 0.42929 0.56662 0.72559 1.00000
  F13 F 0.21807 0.47226 0.28369 1.00000
  F14 F 0.52774 0.74581 0.28369 1.00000
  F15 F 0.25419 0.78193 0.28369 1.00000
  F16 F 0.74581 0.52774 0.71631 1.00000
  F17 F 0.78193 0.25419 0.71631 1.00000
  F18 F 0.47226 0.21807 0.71631 1.00000
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