BaTiF6
Elasticity Data ELAMP-ID: mp-8291 · Space group: R-3m (#166)
Basic Information
Formula
BaTiF6
MP-ID
mp-8291
Elements
3
Sites
8
Density
4.3280
g/cm³
Volume
114.79
ų
Cell a
4.9121
Å
Cell b
4.9121
Å
Cell c
4.9121
Å
α Angle
97.91
°
β Angle
97.91
°
γ Angle
97.91
°
Space Group
R-3m
Point Group
-3m
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 |
|---|---|---|---|
| 18.47 | 4.8031 | 19.7 | (1,0,0) |
| 24.02 | 3.7047 | 100.0 | (1,0,-1) |
| 28.30 | 3.1540 | 41.6 | (1,1,0) |
| 28.30 | 3.1540 | 20.8 | (0,1,1) |
| 30.47 | 2.9334 | 2.0 | (1,1,-1) |
| 30.47 | 2.9334 | 1.0 | (1,-1,-1) |
| 37.24 | 2.4145 | 14.1 | (1,1,1) |
| 37.45 | 2.4015 | 16.5 | (2,0,0) |
| 39.17 | 2.2998 | 42.8 | (2,0,-1) |
| 42.25 | 2.1389 | 10.9 | (2,-1,-1) |
| 44.81 | 2.0228 | 2.6 | (2,1,0) |
| 44.81 | 2.0228 | 5.2 | (1,2,0) |
| 44.98 | 2.0152 | 59.5 | (2,1,-1) |
| 44.98 | 2.0152 | 11.9 | (1,-2,-1) |
| 49.19 | 1.8523 | 17.2 | (2,0,-2) |
| 52.51 | 1.7428 | 2.8 | (2,1,1) |
| 52.51 | 1.7428 | 5.5 | (1,2,1) |
| 52.98 | 1.7283 | 2.1 | (2,1,-2) |
| 57.72 | 1.5972 | 9.2 | (3,0,-1) |
| 57.72 | 1.5972 | 1.8 | (1,-3,0) |
| 58.53 | 1.5770 | 4.3 | (2,2,0) |
| 58.53 | 1.5770 | 2.2 | (0,2,2) |
| 58.97 | 1.5662 | 3.1 | (3,-1,-1) |
| 58.97 | 1.5662 | 1.5 | (1,-3,1) |
Energy Properties
Formation Energy/atom
-3.97427
eV/atom
Energy/atom
-6.63701
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.1853
eV/atom
Volume/atom
14.35
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
4.324
eV
Direct Gap
No
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
49.076
GPa
GVRH
22.261
GPa
Young's Modulus E
58.012
GPa
Poisson Ratio ν
0.303
Pugh Ratio K/G
2.205
Vickers Hardness Est.
1.871
GPa
Ductility
Brittle
Anisotropy
0.517
Lame λ
34.235
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
0.5170
Homogeneous Poisson ν
0.3030
Debye Temperature
571.8
K
Sound Velocity
2,534.2
m/s
Homogeneity
0.3030
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8291
Reference Citation
The crystal structure and related material properties of BaTiF6 were obtained from the Materials Project database (MP-ID: mp-8291, 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_BaTiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91211038
_cell_length_b 4.91210972
_cell_length_c 4.91211000
_cell_angle_alpha 97.90869672
_cell_angle_beta 97.90868708
_cell_angle_gamma 97.90868323
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTiF6
_chemical_formula_sum 'Ba1 Ti1 F6'
_cell_volume 114.79000509
_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
Ti Ti1 1 0.50000000 0.50000000 0.50000000 1.0
F F2 1 0.42298831 0.77290078 0.77290078 1.0
F F3 1 0.77290078 0.77290078 0.42298831 1.0
F F4 1 0.57701169 0.22709922 0.22709922 1.0
F F5 1 0.22709922 0.57701169 0.22709922 1.0
F F6 1 0.22709922 0.22709922 0.57701169 1.0
F F7 1 0.77290078 0.42298831 0.77290078 1.0
