Rb2ZnF4
Elasticity Data ELAMP-ID: mp-1025286 · Space group: I4/mmm (#139)
Basic Information
Formula
Rb2ZnF4
MP-ID
mp-1025286
Elements
3
Sites
7
Density
4.4602
g/cm³
Volume
116.29
ų
Cell a
4.1228
Å
Cell b
4.1228
Å
Cell c
7.4365
Å
α Angle
106.09
°
β Angle
106.09
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 12.94 | 6.8413 | 13.4 | (0,0,1) |
| 26.05 | 3.4206 | 4.3 | (0,0,2) |
| 29.20 | 3.0584 | 100.0 | (1,0,1) |
| 30.67 | 2.9153 | 69.4 | (1,-1,0) |
| 33.41 | 2.6819 | 1.0 | (1,-1,1) |
| 39.52 | 2.2804 | 20.5 | (0,0,3) |
| 39.53 | 2.2800 | 4.2 | (1,0,2) |
| 39.53 | 2.2800 | 4.2 | (1,0,-3) |
| 40.66 | 2.2188 | 22.5 | (1,1,1) |
| 43.92 | 2.0614 | 43.1 | (2,0,-1) |
| 45.98 | 1.9738 | 1.9 | (2,0,0) |
| 50.83 | 1.7962 | 14.7 | (1,1,2) |
| 50.83 | 1.7962 | 4.9 | (1,1,-4) |
| 51.76 | 1.7662 | 2.1 | (1,0,3) |
| 51.78 | 1.7656 | 1.3 | (2,0,1) |
| 51.78 | 1.7656 | 1.3 | (2,0,-3) |
| 53.58 | 1.7103 | 4.5 | (0,0,4) |
| 53.61 | 1.7094 | 9.2 | (2,1,0) |
| 53.61 | 1.7094 | 27.6 | (2,-1,1) |
| 60.55 | 1.5292 | 10.5 | (2,0,2) |
| 60.55 | 1.5292 | 10.5 | (2,0,-4) |
| 60.55 | 1.5291 | 1.1 | (2,1,1) |
| 60.55 | 1.5291 | 2.3 | (2,-1,2) |
| 60.55 | 1.5291 | 1.1 | (2,1,-4) |
Energy Properties
Formation Energy/atom
-2.83946
eV/atom
Energy/atom
-4.39362
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.8744
eV/atom
Volume/atom
16.61
ų
c/a Ratio
1.8038
Electronic Properties
Metallic
Non-metal
Band Gap
4.387
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
37.238
GPa
GVRH
17.944
GPa
Young's Modulus E
46.382
GPa
Poisson Ratio ν
0.292
Pugh Ratio K/G
2.075
Vickers Hardness Est.
1.609
GPa
Ductility
Brittle
Anisotropy
0.278
Lame λ
25.275
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2780
Homogeneous Poisson ν
0.2920
Debye Temperature
439.7
K
Sound Velocity
2,238.3
m/s
Homogeneity
0.2920
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025286
Reference Citation
The crystal structure and related material properties of Rb2ZnF4 were obtained from the Materials Project database (MP-ID: mp-1025286, 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_Rb2ZnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12281303
_cell_length_b 4.12281303
_cell_length_c 7.43651439
_cell_angle_alpha 106.09319263
_cell_angle_beta 106.09319263
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ZnF4
_chemical_formula_sum 'Rb2 Zn1 F4'
_cell_volume 116.28506626
_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 0.35298731 0.35298731 0.70597361 1.0
Rb Rb1 1 0.64701269 0.64701269 0.29402639 1.0
Zn Zn2 1 -0.00000000 -0.00000000 -0.00000000 1.0
F F3 1 0.14773839 0.14773839 0.29547678 1.0
F F4 1 0.85226161 0.85226161 0.70452322 1.0
F F5 1 -0.00000000 0.50000000 0.00000000 1.0
F F6 1 0.50000000 -0.00000000 0.00000000 1.0
