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NaMgF3

Alexandria ALEX

Alex-ID: agm044236532 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
NaMgF3
Alex-ID
agm044236532
Elements
3
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
237.75
ų
Cell a
6.7595
Å
Cell b
6.7595
Å
Cell c
6.7595
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMgF3
Na
4.00 · 20.0%
Mg
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-3.5084
eV/atom
Corrected total energy
-98.8685
eV
Raw total energy
-98.8685
eV

Electronic Structure

Indirect band gap
6.5362
eV
Direct band gap
6.5409
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_533_spg23

Decomposition

NaMgF3

Computed at

2024-12-06 23:01:00.096642

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: agm044236532).

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 agm044236532
data_agm044236532
_cell_length_a     6.75947
_cell_length_b     6.75947
_cell_length_c     6.75947
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       237.74774
_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 0.50000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.00000 0.50000 1.00000
  Na4 Na 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 0.00000 0.50000 0.00000 1.00000
  F1 F 0.79377 0.07997 0.28620 1.00000
  F2 F 0.20623 0.92003 0.71380 1.00000
  F3 F 0.79377 0.50756 0.71380 1.00000
  F4 F 0.71380 0.20623 0.92003 1.00000
  F5 F 0.07997 0.28620 0.79377 1.00000
  F6 F 0.49244 0.28620 0.20623 1.00000
  F7 F 0.28620 0.20623 0.49244 1.00000
  F8 F 0.92003 0.71380 0.20623 1.00000
  F9 F 0.20623 0.49244 0.28620 1.00000
  F10 F 0.28620 0.79377 0.07997 1.00000
  F11 F 0.50756 0.71380 0.79377 1.00000
  F12 F 0.71380 0.79377 0.50756 1.00000
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