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Rb2NaInF6

Elasticity Data ELA

MP-ID: mp-989578 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula
Rb2NaInF6
MP-ID
mp-989578
Elements
4
Sites
10
Density
4.0363
g/cm³
Volume
173.91
ų
Cell a
6.2654
Å
Cell b
6.2654
Å
Cell c
6.2654
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
17.33 5.1157 30.0 (1,1,1)
28.49 3.1327 100.0 (2,1,1)
33.54 2.6716 13.7 (2,2,1)
35.08 2.5578 11.3 (2,2,2)
40.73 2.2152 45.5 (2,2,0)
44.57 2.0328 4.8 (3,2,2)
50.46 1.8087 40.3 (3,3,2)
53.76 1.7052 6.0 (3,3,3)
58.97 1.5664 27.6 (4,2,2)
61.96 1.4977 5.6 (4,3,2)
66.77 1.4010 18.1 (4,3,1)
69.57 1.3512 1.6 (4,4,3)
70.50 1.3358 3.0 (4,4,2)
74.14 1.2789 8.7 (4,4,4)
76.83 1.2407 3.1 (5,3,3)
81.25 1.1841 21.0 (5,4,3)
83.87 1.1536 2.8 (5,4,4)
88.22 1.1076 4.1 (4,4,0)
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Energy Properties

Formation Energy/atom
-3.00249
eV/atom
Energy/atom
-4.75743
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-4.4802
eV/atom
Volume/atom
17.39
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
5.247
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
38.727
GPa
GVRH
20.572
GPa
Young's Modulus E
52.432
GPa
Poisson Ratio ν
0.274
Pugh Ratio K/G
1.883
Vickers Hardness Est.
2.596
GPa
Ductility
Brittle
Anisotropy
0.047
Lame λ
25.012
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
0.0470
Homogeneous Poisson ν
0.2740
Debye Temperature
419.6
K
Sound Velocity
2,513.7
m/s
Homogeneity
0.2740

Related Tasks

Related computation task IDs (5)
aaadojpa aaadtyax aaadxspe aaaepjhj aaafbgxy

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-989578
Reference Citation

The crystal structure and related material properties of Rb2NaInF6 were obtained from the Materials Project database (MP-ID: mp-989578, 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_Rb2NaInF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26539176
_cell_length_b   6.26539176
_cell_length_c   6.26539176
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2NaInF6
_chemical_formula_sum   'Rb2 Na1 In1 F6'
_cell_volume   173.91205898
_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
  In  In3  1  0.00000000  0.00000000  0.00000000  1.0
  F  F4  1  0.76170900  0.23829100  0.23829100  1.0
  F  F5  1  0.23829100  0.23829100  0.76170900  1.0
  F  F6  1  0.23829100  0.76170900  0.76170900  1.0
  F  F7  1  0.23829100  0.76170900  0.23829100  1.0
  F  F8  1  0.76170900  0.23829100  0.76170900  1.0
  F  F9  1  0.76170900  0.76170900  0.23829100  1.0
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