TlPF6
Elasticity Data ELAMP-ID: mp-675283 · Space group: R-3m (#166)
Basic Information
Formula
TlPF6
MP-ID
mp-675283
Elements
3
Sites
8
Density
4.9892
g/cm³
Volume
116.27
ų
Cell a
5.3120
Å
Cell b
5.6609
Å
Cell c
5.3120
Å
α Angle
62.02
°
β Angle
60.00
°
γ Angle
62.02
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
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 |
|---|---|---|---|
| 18.65 | 4.7581 | 13.8 | (0,1,0) |
| 20.28 | 4.3785 | 10.2 | (0,0,1) |
| 20.28 | 4.3785 | 20.4 | (1,1,1) |
| 23.00 | 3.8667 | 100.0 | (1,1,0) |
| 31.73 | 2.8197 | 32.2 | (1,-1,0) |
| 31.73 | 2.8197 | 16.1 | (1,2,1) |
| 33.75 | 2.6560 | 16.8 | (1,1,2) |
| 33.75 | 2.6560 | 8.4 | (2,1,1) |
| 37.06 | 2.4257 | 21.9 | (1,-1,1) |
| 37.82 | 2.3791 | 3.1 | (0,2,0) |
| 38.83 | 2.3191 | 19.2 | (1,0,2) |
| 38.83 | 2.3191 | 9.6 | (2,0,1) |
| 39.69 | 2.2709 | 9.0 | (0,1,2) |
| 39.69 | 2.2709 | 18.1 | (2,1,2) |
| 41.24 | 2.1893 | 8.6 | (0,0,2) |
| 41.24 | 2.1893 | 17.1 | (2,2,2) |
| 47.00 | 1.9333 | 5.5 | (2,2,0) |
| 48.85 | 1.8643 | 9.3 | (1,-2,0) |
| 51.57 | 1.7721 | 20.9 | (2,-1,1) |
| 51.57 | 1.7721 | 4.2 | (2,3,1) |
| 53.06 | 1.7260 | 6.8 | (1,1,3) |
| 53.06 | 1.7260 | 3.4 | (3,2,2) |
| 54.30 | 1.6893 | 5.9 | (2,1,3) |
| 54.30 | 1.6893 | 5.9 | (2,1,-1) |
Energy Properties
Formation Energy/atom
-2.81044
eV/atom
Energy/atom
-5.21974
eV/atom
Energy above Hull
0.0017
eV/atom
Uncorrected Energy
-12.7699
eV/atom
Volume/atom
14.53
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
6.028
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
13.435
GPa
GVRH
2.746
GPa
Young's Modulus E
7.713
GPa
Poisson Ratio ν
0.404
Pugh Ratio K/G
4.893
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
130.426
Lame λ
11.604
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
0.125
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
130.4260
Homogeneous Poisson ν
0.4040
Debye Temperature
116.9
K
Sound Velocity
840.3
m/s
Homogeneity
0.4040
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-675283
Reference Citation
The crystal structure and related material properties of TlPF6 were obtained from the Materials Project database (MP-ID: mp-675283, 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_TlPF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31195570
_cell_length_b 5.66087366
_cell_length_c 5.31195691
_cell_angle_alpha 62.01881793
_cell_angle_beta 60.00000488
_cell_angle_gamma 62.01881646
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlPF6
_chemical_formula_sum 'Tl1 P1 F6'
_cell_volume 116.27238650
_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 0.50000000 0.50000000 0.50000000 1.0
P P1 1 -0.00000000 0.00000000 0.00000000 1.0
F F2 1 0.07849185 0.19627063 0.07849185 1.0
F F3 1 0.07849185 0.19627063 0.64674567 1.0
F F4 1 0.64674567 0.19627063 0.07849185 1.0
F F5 1 0.35325433 0.80372937 0.92150815 1.0
F F6 1 0.92150815 0.80372937 0.35325433 1.0
F F7 1 0.92150815 0.80372937 0.92150815 1.0
