RbAsF6
Elasticity Data ELAMP-ID: mp-9819 · Space group: R-3 (#148)
Basic Information
Formula
RbAsF6
MP-ID
mp-9819
Elements
3
Sites
8
Density
3.8441
g/cm³
Volume
118.53
ų
Cell a
4.9554
Å
Cell b
4.9554
Å
Cell c
4.9554
Å
α Angle
97.21
°
β Angle
97.21
°
γ Angle
97.21
°
Space Group
R-3
Point Group
-3
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 |
|---|---|---|---|
| 18.23 | 4.8653 | 4.7 | (0,1,0) |
| 18.23 | 4.8653 | 2.3 | (1,0,0) |
| 23.94 | 3.7175 | 100.0 | (1,0,-1) |
| 27.73 | 3.2171 | 67.2 | (1,1,0) |
| 36.28 | 2.4759 | 4.9 | (1,1,1) |
| 36.95 | 2.4326 | 11.1 | (0,2,0) |
| 36.95 | 2.4326 | 5.6 | (2,0,0) |
| 38.94 | 2.3127 | 4.2 | (0,1,-2) |
| 38.94 | 2.3127 | 4.8 | (2,-1,0) |
| 38.94 | 2.3127 | 4.2 | (2,0,-1) |
| 42.10 | 2.1463 | 3.7 | (1,-2,1) |
| 42.10 | 2.1463 | 7.5 | (2,-1,-1) |
| 44.51 | 2.0355 | 5.7 | (1,-1,2) |
| 44.51 | 2.0355 | 51.0 | (2,-1,1) |
| 44.51 | 2.0355 | 5.7 | (2,1,-1) |
| 49.01 | 1.8587 | 6.9 | (2,-2,0) |
| 49.01 | 1.8587 | 3.5 | (2,0,-2) |
| 51.20 | 1.7842 | 1.7 | (1,1,2) |
| 51.20 | 1.7842 | 3.5 | (2,1,1) |
| 57.24 | 1.6094 | 7.0 | (1,0,-3) |
| 57.24 | 1.6094 | 3.5 | (3,0,-1) |
| 57.28 | 1.6085 | 6.1 | (2,0,2) |
| 57.28 | 1.6085 | 3.0 | (2,2,0) |
| 62.93 | 1.4769 | 3.3 | (2,-2,2) |
Energy Properties
Formation Energy/atom
-2.75325
eV/atom
Energy/atom
-4.89552
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.5374
eV/atom
Volume/atom
14.82
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
5.003
eV
Direct Gap
Yes
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
15.180
GPa
GVRH
6.896
GPa
Young's Modulus E
17.967
GPa
Poisson Ratio ν
0.303
Pugh Ratio K/G
2.201
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.824
Lame λ
10.583
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
0.8240
Homogeneous Poisson ν
0.3030
Homogeneity
0.3030
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9819
Reference Citation
The crystal structure and related material properties of RbAsF6 were obtained from the Materials Project database (MP-ID: mp-9819, 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_RbAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95539851
_cell_length_b 4.95539960
_cell_length_c 4.95539956
_cell_angle_alpha 97.21254857
_cell_angle_beta 97.21253369
_cell_angle_gamma 97.21255432
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAsF6
_chemical_formula_sum 'Rb1 As1 F6'
_cell_volume 118.52570919
_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 0.50000000 0.50000000 0.50000000 1.0
As As1 1 -0.00000000 0.00000000 -0.00000000 1.0
F F2 1 0.20038836 0.28798786 0.92258520 1.0
F F3 1 0.28798786 0.92258520 0.20038836 1.0
F F4 1 0.07741480 0.79961164 0.71201214 1.0
F F5 1 0.71201214 0.07741480 0.79961164 1.0
F F6 1 0.79961164 0.71201214 0.07741480 1.0
F F7 1 0.92258520 0.20038836 0.28798786 1.0
