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NaMnCrF6

Alexandria ALEX

Alex-ID: agm019369997 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
NaMnCrF6
Alex-ID
agm019369997
Elements
4
Sites
27
Space group
P321 (#150)
Crystal system
trigonal
Volume
356.51
ų
Cell a
9.1357
Å
Cell b
9.1357
Å
Cell c
4.9324
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMnCrF6
Na
3.00 · 11.1%
Mn
3.00 · 11.1%
Cr
3.00 · 11.1%
F
18.00 · 66.7%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-3.0540
eV/atom
Corrected total energy
-168.3650
eV
Raw total energy
-157.2835
eV

Electronic Structure

Indirect band gap
3.2663
eV
Direct band gap
3.2716
eV
DOS at Fermi level
0.0000
Total magnetisation
24.0000
μB

Additional Information

Prototype ID

ABCD6_33_spg150

Decomposition

NaMnCrF6

Computed at

2024-12-26 13:36:55

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: agm019369997).

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 agm019369997
data_agm019369997
_cell_length_a     9.13570
_cell_length_b     9.13570
_cell_length_c     4.93237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       356.50799
_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 0.70133 0.00000 0.50000 1.00000
  Na2 Na 0.29867 0.29867 0.50000 1.00000
  Na3 Na 0.00000 0.70133 0.50000 1.00000
  Mn1 Mn 0.63718 0.63718 0.00000 1.00000
  Mn2 Mn 0.00000 0.36282 0.00000 1.00000
  Mn3 Mn 0.36282 0.00000 0.00000 1.00000
  Cr1 Cr 0.66667 0.33333 0.49682 1.00000
  Cr2 Cr 0.33333 0.66667 0.50318 1.00000
  Cr3 Cr 0.00000 0.00000 0.00000 1.00000
  F1 F 0.87978 0.79205 0.21067 1.00000
  F2 F 0.91227 0.12022 0.21067 1.00000
  F3 F 0.20795 0.08773 0.21067 1.00000
  F4 F 0.08773 0.20795 0.78933 1.00000
  F5 F 0.12022 0.91227 0.78933 1.00000
  F6 F 0.79205 0.87978 0.78933 1.00000
  F7 F 0.55661 0.42599 0.26765 1.00000
  F8 F 0.57401 0.13062 0.26765 1.00000
  F9 F 0.86938 0.44339 0.26765 1.00000
  F10 F 0.13062 0.57401 0.73235 1.00000
  F11 F 0.44339 0.86938 0.73235 1.00000
  F12 F 0.42599 0.55661 0.73235 1.00000
  F13 F 0.21436 0.46559 0.27446 1.00000
  F14 F 0.53441 0.74877 0.27446 1.00000
  F15 F 0.25123 0.78564 0.27446 1.00000
  F16 F 0.74877 0.53441 0.72554 1.00000
  F17 F 0.78564 0.25123 0.72554 1.00000
  F18 F 0.46559 0.21436 0.72554 1.00000
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