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BaScSn2F8

Alexandria ALEX

Alex-ID: agm004909792 · Space group: P-1 (#2)

Basic Information

Formula
BaScSn2F8
Alex-ID
agm004909792
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
218.83
ų
Cell a
4.4762
Å
Cell b
6.1655
Å
Cell c
7.9587
Å
α angle
87.02
°
β angle
86.07
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaScSn2F8
Ba
1.00 · 8.3%
Sc
1.00 · 8.3%
Sn
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1811
eV/atom
Formation energy
-3.2849
eV/atom
Corrected total energy
-67.0429
eV
Raw total energy
-67.0429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
2.7217
Total magnetisation
0.0307
μB

Additional Information

Prototype ID

ABC2D8_198_spg10

Decomposition

Ba3Sc2F12 BaSn2F6 ScF3 Sn

Computed at

2022-12-23 03:25:46.079485

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: agm004909792).

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 agm004909792
data_agm004909792
_cell_length_a     4.47617
_cell_length_b     6.16555
_cell_length_c     7.95865
_cell_angle_alpha  87.01676
_cell_angle_beta   86.07324
_cell_angle_gamma  89.91038
_cell_volume       218.83010
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.49750 0.46880 0.75124 1.00000
  Sn2 Sn 0.50250 0.53120 0.24876 1.00000
  F1 F 0.21427 0.84267 0.19242 1.00000
  F2 F 0.72552 0.72768 0.01854 1.00000
  F3 F 0.78059 0.13620 0.19806 1.00000
  F4 F 0.78573 0.15733 0.80758 1.00000
  F5 F 0.27448 0.27232 0.98146 1.00000
  F6 F 0.21941 0.86380 0.80194 1.00000
  F7 F 0.52401 0.74984 0.46882 1.00000
  F8 F 0.47599 0.25016 0.53118 1.00000
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