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Sr6Sn3F

Alexandria ALEX

Alex-ID: agm003574239 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Sr6Sn3F
Alex-ID
agm003574239
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
790.25
ų
Cell a
7.7483
Å
Cell b
10.3332
Å
Cell c
10.3332
Å
α angle
107.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Sn3F
Sr
12.00 · 60.0%
Sn
6.00 · 30.0%
F
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1396
eV/atom
Formation energy
-1.0333
eV/atom
Corrected total energy
-67.7989
eV
Raw total energy
-67.7989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.6053
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB3C6_330_spg36

Decomposition

Sr2Sn SrSn SrF2

Computed at

2022-03-29 05:50:22.156107

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: agm003574239).

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 agm003574239
data_agm003574239
_cell_length_a     7.74827
_cell_length_b     10.33324
_cell_length_c     10.33324
_cell_angle_alpha  107.21773
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       790.25395
_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 0.20322 0.68533 0.65225 1.00000
  Sr2 Sr 0.70322 0.65225 0.68533 1.00000
  Sr3 Sr 0.19115 0.42549 0.89018 1.00000
  Sr4 Sr 0.69115 0.89018 0.42549 1.00000
  Sr5 Sr 0.11360 0.05257 0.94743 1.00000
  Sr6 Sr 0.69547 0.23714 0.76286 1.00000
  Sr7 Sr 0.19547 0.76286 0.23714 1.00000
  Sr8 Sr 0.61360 0.94743 0.05257 1.00000
  Sr9 Sr 0.19115 0.10982 0.57451 1.00000
  Sr10 Sr 0.69115 0.57451 0.10982 1.00000
  Sr11 Sr 0.20322 0.34775 0.31467 1.00000
  Sr12 Sr 0.70322 0.31467 0.34775 1.00000
  Sn1 Sn 0.47260 0.95103 0.73192 1.00000
  Sn2 Sn 0.97260 0.73192 0.95103 1.00000
  Sn3 Sn 0.42341 0.39223 0.60777 1.00000
  Sn4 Sn 0.92341 0.60777 0.39223 1.00000
  Sn5 Sn 0.97260 0.04897 0.26808 1.00000
  Sn6 Sn 0.47260 0.26808 0.04897 1.00000
  F1 F 0.01892 0.20658 0.79342 1.00000
  F2 F 0.51892 0.79342 0.20658 1.00000
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