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NaMnGaF6

Alexandria ALEX

Alex-ID: agm062591692 · Space group: P-31c (#163)

Basic Information

Formula
NaMnGaF6
Alex-ID
agm062591692
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
248.48
ų
Cell a
5.4297
Å
Cell b
5.4297
Å
Cell c
9.7322
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMnGaF6
Na
2.00 · 11.1%
Mn
2.00 · 11.1%
Ga
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-3.0116
eV/atom
Corrected total energy
-98.2917
eV
Raw total energy
-94.9300
eV

Electronic Structure

Indirect band gap
3.6781
eV
Direct band gap
3.6781
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD6_364_spg194

Decomposition

NaMnGaF6

Computed at

2024-11-14 16:05:48.444469

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: agm062591692).

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 agm062591692
data_agm062591692
_cell_length_a     5.42966
_cell_length_b     5.42966
_cell_length_c     9.73225
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       248.47875
_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
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.33333 0.66667 0.25000 1.00000
  Mn2 Mn 0.66667 0.33333 0.75000 1.00000
  Ga1 Ga 0.66667 0.33333 0.25000 1.00000
  Ga2 Ga 0.33333 0.66667 0.75000 1.00000
  F1 F 0.65327 0.62283 0.14041 1.00000
  F2 F 0.96956 0.34673 0.14041 1.00000
  F3 F 0.34673 0.96956 0.64041 1.00000
  F4 F 0.03044 0.65327 0.85959 1.00000
  F5 F 0.37717 0.34673 0.35959 1.00000
  F6 F 0.96956 0.62283 0.35959 1.00000
  F7 F 0.62283 0.96956 0.85959 1.00000
  F8 F 0.65327 0.03044 0.35959 1.00000
  F9 F 0.03044 0.37717 0.64041 1.00000
  F10 F 0.37717 0.03044 0.14041 1.00000
  F11 F 0.62283 0.65327 0.64041 1.00000
  F12 F 0.34673 0.37717 0.85959 1.00000
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