Rb2NaTlF6
Elasticity Data ELAMP-ID: mp-989548 · Space group: Fm-3m (#225)
Basic Information
Formula
Rb2NaTlF6
MP-ID
mp-989548
Elements
4
Sites
10
Density
4.6767
g/cm³
Volume
181.90
ų
Cell a
6.3599
Å
Cell b
6.3599
Å
Cell c
6.3599
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.08 | 5.1928 | 53.7 | (1,1,1) |
| 19.74 | 4.4971 | 7.5 | (1,1,0) |
| 28.06 | 3.1799 | 100.0 | (2,1,1) |
| 33.03 | 2.7119 | 30.7 | (2,2,1) |
| 34.55 | 2.5964 | 1.4 | (2,2,2) |
| 40.10 | 2.2486 | 39.5 | (2,2,0) |
| 43.88 | 2.0634 | 13.5 | (3,2,2) |
| 45.08 | 2.0112 | 3.5 | (3,2,1) |
| 49.66 | 1.8359 | 42.3 | (3,3,2) |
| 52.89 | 1.7309 | 12.0 | (3,3,3) |
| 58.01 | 1.5900 | 25.1 | (4,2,2) |
| 60.94 | 1.5203 | 11.8 | (4,3,2) |
| 61.90 | 1.4990 | 1.6 | (4,3,3) |
| 65.65 | 1.4221 | 18.8 | (4,3,1) |
| 68.40 | 1.3716 | 4.0 | (4,4,3) |
| 72.86 | 1.2982 | 8.1 | (4,4,4) |
| 75.48 | 1.2594 | 6.5 | (5,3,3) |
| 79.79 | 1.2019 | 22.1 | (5,4,3) |
| 82.35 | 1.1710 | 7.3 | (5,4,4) |
| 86.58 | 1.1243 | 3.8 | (4,4,0) |
| 89.11 | 1.0988 | 1.9 | (5,5,3) |
Energy Properties
Formation Energy/atom
-2.71398
eV/atom
Energy/atom
-4.43015
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-4.1530
eV/atom
Volume/atom
18.19
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
3.628
eV
Direct Gap
Yes
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
34.898
GPa
GVRH
17.791
GPa
Young's Modulus E
45.621
GPa
Poisson Ratio ν
0.282
Pugh Ratio K/G
1.962
Vickers Hardness Est.
1.898
GPa
Ductility
Brittle
Anisotropy
0.191
Lame λ
23.037
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1910
Homogeneous Poisson ν
0.2820
Debye Temperature
322.5
K
Sound Velocity
2,173.7
m/s
Homogeneity
0.2820
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-989548
Reference Citation
The crystal structure and related material properties of Rb2NaTlF6 were obtained from the Materials Project database (MP-ID: mp-989548, 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_Rb2NaTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35987961
_cell_length_b 6.35987961
_cell_length_c 6.35987961
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaTlF6
_chemical_formula_sum 'Rb2 Na1 Tl1 F6'
_cell_volume 181.89957583
_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
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1.0
Na Na2 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1.0
F F4 1 0.75582100 0.24417900 0.24417900 1.0
F F5 1 0.24417900 0.24417900 0.75582100 1.0
F F6 1 0.24417900 0.75582100 0.75582100 1.0
F F7 1 0.24417900 0.75582100 0.24417900 1.0
F F8 1 0.75582100 0.24417900 0.75582100 1.0
F F9 1 0.75582100 0.75582100 0.24417900 1.0
