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Na2MgFeF7

Alexandria ALEX

Alex-ID: agm005230168 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Na2MgFeF7
Alex-ID
agm005230168
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
286.33
ų
Cell a
7.3907
Å
Cell b
7.3907
Å
Cell c
7.3907
Å
α angle
121.01
°
β angle
118.51
°
γ angle
90.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2MgFeF7
Na
4.00 · 18.2%
Mg
2.00 · 9.1%
Fe
2.00 · 9.1%
F
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.1921
eV/atom
Corrected total energy
-115.5051
eV
Raw total energy
-110.0391
eV

Electronic Structure

Indirect band gap
3.8664
eV
Direct band gap
3.8844
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9778
μB

Additional Information

Prototype ID

ABC2D7_14_spg74

Decomposition

Na2MgFeF7

Computed at

2023-05-08 21:17:02.258988

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: agm005230168).

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 agm005230168
data_agm005230168
_cell_length_a     7.39074
_cell_length_b     7.39074
_cell_length_c     7.39074
_cell_angle_alpha  121.00576
_cell_angle_beta   118.50863
_cell_angle_gamma  90.43457
_cell_volume       286.33305
_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 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  F1 F 0.86230 0.59238 0.26993 1.00000
  F2 F 0.17755 0.90762 0.26993 1.00000
  F3 F 0.18279 0.41757 0.36823 1.00000
  F4 F 0.45066 0.08243 0.76522 1.00000
  F5 F 0.45066 0.68544 0.36823 1.00000
  F6 F 0.18279 0.81456 0.76522 1.00000
  F7 F 0.81721 0.18544 0.23478 1.00000
  F8 F 0.54934 0.31456 0.63177 1.00000
  F9 F 0.54934 0.91757 0.23478 1.00000
  F10 F 0.81721 0.58243 0.63177 1.00000
  F11 F 0.40715 0.25000 0.15715 1.00000
  F12 F 0.13770 0.40762 0.73007 1.00000
  F13 F 0.82245 0.09238 0.73007 1.00000
  F14 F 0.59285 0.75000 0.84285 1.00000
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