material

RbFeF4

ID:

mp-556646

DOI:

10.17188/1269461


Tags: High pressure experimental phase Rubidium tetrafluoroferrate(III) - beta, HT

Material Details

Final Magnetic Moment
5.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.912 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.016 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
3.52 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
RbFeF4
Band Gap
2.822 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.005 129.5
BN (mp-984) <1 0 1> <1 0 0> 0.006 181.4
GaSe (mp-1943) <1 0 0> <1 0 1> 0.006 272.3
GaN (mp-804) <1 1 0> <1 1 0> 0.006 146.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.008 129.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.009 77.7
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.011 233.2
GaSe (mp-1943) <0 0 1> <1 0 1> 0.011 151.3
ZnO (mp-2133) <1 1 1> <1 1 1> 0.019 159.3
SiC (mp-11714) <1 0 0> <1 0 0> 0.020 155.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.021 78.1
Mg (mp-153) <1 0 0> <1 0 1> 0.024 151.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.025 31.2
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.027 256.5
GaSe (mp-1943) <1 1 0> <1 0 0> 0.028 233.2
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.030 272.3
CdS (mp-672) <1 0 1> <1 1 0> 0.033 329.8
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.037 218.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.038 78.1
InP (mp-20351) <1 0 0> <0 0 1> 0.038 140.6
Ni (mp-23) <1 1 1> <1 1 0> 0.040 256.5
TePb (mp-19717) <1 1 0> <1 0 0> 0.040 181.4
Au (mp-81) <1 0 0> <0 0 1> 0.040 140.6
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.041 156.2
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.042 79.7
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.045 207.3
GaSe (mp-1943) <1 1 1> <1 0 0> 0.046 233.2
Ge (mp-32) <1 1 0> <1 0 0> 0.048 285.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.050 78.1
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.051 207.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.054 281.2
SiC (mp-7631) <1 0 1> <1 1 1> 0.054 239.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.056 78.1
CdS (mp-672) <0 0 1> <1 1 1> 0.056 318.6
PbS (mp-21276) <1 1 0> <1 1 0> 0.060 256.5
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.060 272.3
CdSe (mp-2691) <1 1 0> <1 0 1> 0.063 272.3
MoS2 (mp-1434) <1 1 1> <1 1 1> 0.063 119.5
InAs (mp-20305) <1 1 0> <1 0 1> 0.063 272.3
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.066 211.8
GaSb (mp-1156) <1 1 0> <1 0 1> 0.070 272.3
MgO (mp-1265) <1 1 1> <1 1 1> 0.074 278.8
WS2 (mp-224) <1 1 0> <1 1 1> 0.077 79.7
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.077 146.6
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.078 109.9
PbSe (mp-2201) <1 1 0> <1 0 1> 0.083 272.3
Mg (mp-153) <1 1 1> <1 1 0> 0.085 183.2
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.085 310.9
Mg (mp-153) <1 1 0> <1 1 0> 0.087 146.6
GaP (mp-2490) <1 1 0> <1 0 1> 0.091 211.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
142 14 18 0 0 0
14 142 18 0 0 0
18 18 69 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
7.3 -0.5 -1.8 0 0 0
-0.5 7.3 -1.8 0 0 0
-1.8 -1.8 15.4 0 0 0
0 0 0 4687 0 0
0 0 0 0 4687 0
0 0 0 0 0 60.8
Shear Modulus GV
24 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
218.07
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlTlF4 (mp-557233) 0.4698 0.001 3
AlTlF4 (mp-5606) 0.3488 0.002 3
RbAlF4 (mp-5479) 0.3113 0.001 3
KAlF4 (mp-5347) 0.2015 0.018 3
NaAlF4 (mp-7723) 0.1373 0.100 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Rb_sv Fe_pv F
Final Energy/Atom
-4.9745 eV
Corrected Energy
-32.5801 eV
-32.5801 eV = -29.8471 eV (uncorrected energy) - 2.7330 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 21072
Submitted by
User remarks:
  • High pressure experimental phase
  • Rubidium tetrafluoroferrate(III) - beta, HT

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)