TlSbF6
Elasticity Data ELAMP-ID: mp-8348 · Space group: R-3m (#166)
Basic Information
Formula
TlSbF6
MP-ID
mp-8348
Elements
3
Sites
8
Density
5.5513
g/cm³
Volume
131.66
ų
Cell a
5.1306
Å
Cell b
5.1306
Å
Cell c
5.1306
Å
α Angle
97.11
°
β Angle
97.11
°
γ Angle
97.11
°
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 |
|---|---|---|---|
| 17.60 | 5.0402 | 5.2 | (1,0,0) |
| 23.13 | 3.8458 | 47.0 | (1,-1,0) |
| 23.13 | 3.8458 | 94.0 | (1,0,-1) |
| 26.72 | 3.3362 | 100.0 | (1,1,0) |
| 29.21 | 3.0574 | 1.2 | (1,1,-1) |
| 34.92 | 2.5697 | 5.9 | (1,1,1) |
| 35.63 | 2.5201 | 10.7 | (0,0,2) |
| 35.63 | 2.5201 | 21.4 | (2,0,0) |
| 37.58 | 2.3933 | 17.7 | (2,0,-1) |
| 40.63 | 2.2204 | 22.8 | (2,-1,-1) |
| 42.30 | 2.1366 | 2.2 | (2,0,1) |
| 42.30 | 2.1366 | 1.1 | (2,1,0) |
| 42.91 | 2.1079 | 68.0 | (2,-1,1) |
| 42.91 | 2.1079 | 13.6 | (2,1,-1) |
| 47.27 | 1.9229 | 23.3 | (2,0,-2) |
| 49.22 | 1.8513 | 14.4 | (2,1,1) |
| 55.05 | 1.6681 | 8.9 | (2,0,2) |
| 55.05 | 1.6681 | 4.4 | (2,2,0) |
| 55.13 | 1.6660 | 20.5 | (3,0,-1) |
| 56.54 | 1.6277 | 2.1 | (3,-1,-1) |
| 60.10 | 1.5396 | 1.7 | (3,1,-1) |
| 60.50 | 1.5304 | 28.5 | (3,1,0) |
| 60.57 | 1.5287 | 4.4 | (2,-2,2) |
| 60.57 | 1.5287 | 8.8 | (2,2,-2) |
Energy Properties
Formation Energy/atom
-2.62548
eV/atom
Energy/atom
-4.87398
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.6614
eV/atom
Volume/atom
16.46
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
4.349
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
15.209
GPa
GVRH
5.277
GPa
Young's Modulus E
14.190
GPa
Poisson Ratio ν
0.345
Pugh Ratio K/G
2.882
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.229
Lame λ
11.691
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
1.2290
Homogeneous Poisson ν
0.3450
Debye Temperature
141.6
K
Sound Velocity
1,095.4
m/s
Homogeneity
0.3450
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8348
Reference Citation
The crystal structure and related material properties of TlSbF6 were obtained from the Materials Project database (MP-ID: mp-8348, 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_TlSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13062941
_cell_length_b 5.13062961
_cell_length_c 5.13062960
_cell_angle_alpha 97.10687334
_cell_angle_beta 97.10686453
_cell_angle_gamma 97.10687806
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSbF6
_chemical_formula_sum 'Tl1 Sb1 F6'
_cell_volume 131.65596902
_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
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb1 1 0.50000000 0.50000000 0.50000000 1.0
F F2 1 0.76012142 0.76012142 0.41479963 1.0
F F3 1 0.76012142 0.41479963 0.76012142 1.0
F F4 1 0.23987858 0.58520037 0.23987858 1.0
F F5 1 0.23987858 0.23987858 0.58520037 1.0
F F6 1 0.58520037 0.23987858 0.23987858 1.0
F F7 1 0.41479963 0.76012142 0.76012142 1.0
