material

RbVF3

ID:

mp-556424

DOI:

10.17188/1269344


Tags: Rubidium vanadium(II) fluoride

Material Details

Final Magnetic Moment
3.000 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
-3.047 eV

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

Energy Above Hull / Atom
0.000 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
4.11 g/cm3

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

Decomposes To
Stable
Band Gap
2.449 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.000 206.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 146.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.002 164.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.005 284.3
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.005 126.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.005 103.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.006 73.1
GaN (mp-804) <1 1 0> <1 1 0> 0.007 232.6
Al (mp-134) <1 1 0> <1 1 0> 0.007 206.7
Al (mp-134) <1 0 0> <1 0 0> 0.007 146.2
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.008 95.0
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.009 221.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.010 232.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.011 164.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.011 164.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.013 221.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.018 77.5
Mg (mp-153) <1 1 0> <1 1 0> 0.019 232.6
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.023 274.1
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.024 232.6
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.024 274.1
MgO (mp-1265) <1 1 1> <1 1 1> 0.026 31.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.027 25.8
Ge (mp-32) <1 1 0> <1 1 0> 0.028 284.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.029 18.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.033 73.1
Ge (mp-32) <1 0 0> <1 0 0> 0.037 164.5
Ni (mp-23) <1 1 0> <1 1 0> 0.038 51.7
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.039 95.0
C (mp-66) <1 0 0> <1 0 0> 0.040 164.5
C (mp-48) <1 1 1> <1 0 0> 0.042 201.0
TePb (mp-19717) <1 1 1> <1 1 1> 0.045 221.6
NaCl (mp-22862) <1 1 1> <1 1 1> 0.061 221.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.063 284.3
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.064 155.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.072 51.7
LiAlO2 (mp-3427) <0 0 1> <1 1 1> 0.072 221.6
C (mp-48) <0 0 1> <1 0 0> 0.073 127.9
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.074 348.2
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.076 347.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.078 36.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.079 146.2
PbS (mp-21276) <1 1 1> <1 1 0> 0.079 310.1
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.088 348.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.088 126.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.089 126.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.092 164.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.092 284.3
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.100 95.0
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.104 274.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
134 30 30 0 0 0
30 134 30 0 0 0
30 30 134 0 0 0
0 0 0 27 0 0
0 0 0 0 27 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
8.1 -1.5 -1.5 0 0 0
-1.5 8.1 -1.5 0 0 0
-1.5 -1.5 8.1 0 0 0
0 0 0 36.9 0 0
0 0 0 0 36.9 0
0 0 0 0 0 36.9
Shear Modulus GV
37 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
0.53
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.37 0.00 0.00
0.00 2.37 0.00
0.00 0.00 2.37
Dielectric Tensor εij (total)
6.42 0.00 0.00
0.00 6.42 0.00
0.00 0.00 6.42
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.37
Polycrystalline dielectric constant εpoly
(total)
6.42
Refractive Index n
1.54
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
10
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: Rb_sv V_pv F
Final Energy/Atom
-5.5717 eV
Corrected Energy
-29.5405 eV
-29.5405 eV = -27.8585 eV (uncorrected energy) - 1.6820 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 28146

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)