BaSnF6
Elasticity Data ELAMP-ID: mp-8290 · Space group: R-3 (#148)
Basic Information
Formula
BaSnF6
MP-ID
mp-8290
Elements
3
Sites
8
Density
5.2446
g/cm³
Volume
117.16
ų
Cell a
4.9357
Å
Cell b
4.9357
Å
Cell c
4.9357
Å
α Angle
97.16
°
β Angle
97.16
°
γ Angle
97.16
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.04 | 3.7013 | 100.0 | (1,0,-1) |
| 27.82 | 3.2066 | 66.5 | (1,1,0) |
| 36.39 | 2.4687 | 3.3 | (1,1,1) |
| 37.10 | 2.4236 | 9.4 | (0,2,0) |
| 37.10 | 2.4236 | 18.9 | (2,0,0) |
| 39.12 | 2.3029 | 7.3 | (2,0,-1) |
| 42.29 | 2.1369 | 18.9 | (2,-1,-1) |
| 44.69 | 2.0276 | 65.9 | (2,1,-1) |
| 49.24 | 1.8506 | 5.2 | (0,2,-2) |
| 49.24 | 1.8506 | 10.3 | (2,0,-2) |
| 51.36 | 1.7789 | 12.4 | (2,1,1) |
| 57.48 | 1.6033 | 8.5 | (2,2,0) |
| 57.50 | 1.6029 | 5.7 | (1,-3,0) |
| 57.50 | 1.6029 | 11.5 | (3,0,-1) |
| 63.20 | 1.4712 | 22.6 | (3,1,0) |
| 63.22 | 1.4709 | 5.5 | (2,2,-2) |
| 63.22 | 1.4709 | 2.7 | (2,-2,-2) |
| 66.88 | 1.3990 | 9.6 | (2,-3,1) |
| 66.88 | 1.3990 | 7.4 | (3,-1,-2) |
| 68.67 | 1.3669 | 9.0 | (3,1,-2) |
| 68.67 | 1.3669 | 1.6 | (2,-1,-3) |
| 73.90 | 1.2825 | 7.3 | (3,2,-1) |
| 73.90 | 1.2825 | 1.4 | (1,-2,-3) |
| 77.30 | 1.2344 | 2.7 | (2,2,2) |
Energy Properties
Formation Energy/atom
-3.39621
eV/atom
Energy/atom
-5.57321
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.0652
eV/atom
Volume/atom
14.64
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
4.956
eV
Direct Gap
Yes
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
35.683
GPa
GVRH
19.878
GPa
Young's Modulus E
50.295
GPa
Poisson Ratio ν
0.265
Pugh Ratio K/G
1.795
Vickers Hardness Est.
2.798
GPa
Ductility
Brittle
Anisotropy
0.599
Lame λ
22.431
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.750
Element Family
Metalloid-Nonmetal
Solute Fraction
0.250
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5990
Homogeneous Poisson ν
0.2650
Debye Temperature
384.8
K
Sound Velocity
2,165.2
m/s
Homogeneity
0.2650
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8290
Reference Citation
The crystal structure and related material properties of BaSnF6 were obtained from the Materials Project database (MP-ID: mp-8290, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_BaSnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93565496
_cell_length_b 4.93565536
_cell_length_c 4.93565509
_cell_angle_alpha 97.16479089
_cell_angle_beta 97.16478172
_cell_angle_gamma 97.16478693
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSnF6
_chemical_formula_sum 'Ba1 Sn1 F6'
_cell_volume 117.15771142
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 -0.00000000 -0.00000000 1.0
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1.0
F F2 1 0.43062155 0.83611921 0.72976202 1.0
F F3 1 0.83611921 0.72976202 0.43062155 1.0
F F4 1 0.27023798 0.56937845 0.16388079 1.0
F F5 1 0.16388079 0.27023798 0.56937845 1.0
F F6 1 0.56937845 0.16388079 0.27023798 1.0
F F7 1 0.72976202 0.43062155 0.83611921 1.0
