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Rb2NaAsF6

Elasticity Data ELA

MP-ID: mp-989523 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula
Rb2NaAsF6
MP-ID
mp-989523
Elements
4
Sites
10
Density
3.9976
g/cm³
Volume
159.03
ų
Cell a
6.0813
Å
Cell b
6.0813
Å
Cell c
6.0813
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 18)
2θd (Å)Ihkl
17.86 4.9653 15.5 (1,1,1)
20.66 4.3001 1.7 (1,1,0)
29.37 3.0406 100.0 (2,1,1)
34.59 2.5931 5.8 (2,2,1)
36.18 2.4827 24.2 (2,2,2)
42.02 2.1501 50.2 (2,2,0)
46.00 1.9730 1.7 (3,2,2)
47.27 1.9231 1.2 (3,2,1)
52.10 1.7555 40.0 (3,3,2)
55.52 1.6551 3.1 (3,3,3)
60.94 1.5203 29.9 (4,2,2)
64.05 1.4537 2.8 (4,3,2)
69.07 1.3598 18.1 (4,3,1)
72.97 1.2965 6.6 (4,4,2)
76.78 1.2413 9.5 (4,4,4)
79.61 1.2043 1.7 (5,3,3)
84.26 1.1493 21.4 (5,4,3)
87.03 1.1197 1.3 (5,4,4)
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Energy Properties

Formation Energy/atom
-2.79784
eV/atom
Energy/atom
-4.74387
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.1768
eV/atom
Volume/atom
15.90
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
4.543
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
36.315
GPa
GVRH
19.293
GPa
Young's Modulus E
49.171
GPa
Poisson Ratio ν
0.274
Pugh Ratio K/G
1.882
Vickers Hardness Est.
2.390
GPa
Ductility
Brittle
Anisotropy
0.043
Lame λ
23.453
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
0.0430
Homogeneous Poisson ν
0.2740
Debye Temperature
739.3
K
Sound Velocity
2,446.0
m/s
Homogeneity
0.2740

Related Tasks

Related computation task IDs (6)
aaacmycs aaadogbl aaadvezx aaaepkpg aaaficbq aaagjspc

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-989523
Reference Citation

The crystal structure and related material properties of Rb2NaAsF6 were obtained from the Materials Project database (MP-ID: mp-989523, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Rb2NaAsF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08126534
_cell_length_b   6.08126534
_cell_length_c   6.08126534
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2NaAsF6
_chemical_formula_sum   'Rb2 Na1 As1 F6'
_cell_volume   159.02553360
_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
  As  As3  1  0.00000000  -0.00000000  -0.00000000  1.0
  F  F4  1  0.76119904  0.23880096  0.23880096  1.0
  F  F5  1  0.23880096  0.23880096  0.76119904  1.0
  F  F6  1  0.23880096  0.76119904  0.76119904  1.0
  F  F7  1  0.23880096  0.76119904  0.23880096  1.0
  F  F8  1  0.76119904  0.23880096  0.76119904  1.0
  F  F9  1  0.76119904  0.76119904  0.23880096  1.0
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