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Sr6Mg2F

Alexandria ALEX

Alex-ID: agm097935962 · Space group: P4/mmm (#123)

Basic Information

Formula
Sr6Mg2F
Alex-ID
agm097935962
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
348.90
ų
Cell a
5.5395
Å
Cell b
5.5395
Å
Cell c
11.3700
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Mg2F
Sr
6.00 · 66.7%
Mg
2.00 · 22.2%
F
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1406
eV/atom
Formation energy
-0.6003
eV/atom
Corrected total energy
-20.1498
eV
Raw total energy
-20.1498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

SrMg2 Sr SrF2

Computed at

2025-04-06 22:45:13

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: agm097935962).

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 agm097935962
data_agm097935962
_cell_length_a     5.53947
_cell_length_b     5.53947
_cell_length_c     11.37004
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.89739
_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
  Sr1 Sr 0.00000 0.00000 0.75138 1.00000
  Sr2 Sr 0.00000 0.00000 0.24862 1.00000
  Sr3 Sr 0.50000 0.00000 0.00000 1.00000
  Sr4 Sr 0.50000 0.00000 0.50000 1.00000
  Sr5 Sr 0.00000 0.50000 0.00000 1.00000
  Sr6 Sr 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 0.75804 1.00000
  Mg2 Mg 0.50000 0.50000 0.24196 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
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