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Na2Mg(BrF)2

Alexandria ALEX

Alex-ID: agm004540872 · Space group: I4/mmm (#139)

Basic Information

Formula
Na2Mg(BrF)2
Alex-ID
agm004540872
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
137.58
ų
Cell a
4.0436
Å
Cell b
4.0436
Å
Cell c
8.8871
Å
α angle
103.15
°
β angle
103.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Mg(BrF)2
Na
2.00 · 28.6%
Mg
1.00 · 14.3%
Br
2.00 · 28.6%
F
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
-2.4411
eV/atom
Corrected total energy
-27.5075
eV
Raw total energy
-27.5075
eV

Electronic Structure

Indirect band gap
4.3331
eV
Direct band gap
4.3363
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

NaBr MgF2

Computed at

2022-06-22 03:15:14.806809

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: agm004540872).

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 agm004540872
data_agm004540872
_cell_length_a     4.04359
_cell_length_b     4.04359
_cell_length_c     8.88706
_cell_angle_alpha  103.14985
_cell_angle_beta   103.14985
_cell_angle_gamma  90.00000
_cell_volume       137.58309
_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 0.38009 0.38009 0.76018 1.00000
  Na2 Na 0.61991 0.61991 0.23982 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.16052 0.16052 0.32103 1.00000
  Br2 Br 0.83948 0.83948 0.67897 1.00000
  F1 F 0.00000 0.50000 0.00000 1.00000
  F2 F 0.50000 0.00000 0.00000 1.00000
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