material

RbAlF4

ID:

mp-5479

DOI:

10.17188/1267321


Tags: Rubidium tetrafluoroaluminate Rubidium tetrafluoroaluminate - HT

Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-3.659 eV

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

Energy Above Hull / Atom
0.001 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
3.55 g/cm3

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

Decomposes To
RbAlF4
Band Gap
6.875 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

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]
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.000 124.1
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.001 344.8
InAs (mp-20305) <1 0 0> <0 0 1> 0.003 344.8
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.003 109.9
Mg (mp-153) <1 1 0> <1 1 1> 0.005 145.3
CsI (mp-614603) <1 1 1> <1 0 0> 0.005 213.9
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.006 142.6
Ag (mp-124) <1 0 0> <0 0 1> 0.006 69.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.007 124.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.007 27.6
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.007 309.0
C (mp-48) <0 0 1> <1 0 0> 0.008 47.5
CsI (mp-614603) <1 0 0> <0 0 1> 0.009 124.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.010 235.3
Mg (mp-153) <1 0 0> <1 1 0> 0.010 33.6
GaN (mp-804) <0 0 1> <1 0 0> 0.010 71.3
GaN (mp-804) <1 0 0> <1 1 0> 0.010 33.6
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.011 309.0
Si (mp-149) <1 1 1> <1 0 0> 0.012 309.0
GaN (mp-804) <1 1 0> <1 1 1> 0.014 145.3
Ni (mp-23) <1 0 0> <1 0 1> 0.016 109.9
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.019 145.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.024 220.7
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.027 166.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.027 27.6
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.030 234.5
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.031 118.8
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.032 309.0
Au (mp-81) <1 0 0> <0 0 1> 0.034 69.0
Te2W (mp-22693) <1 0 1> <1 1 0> 0.035 100.8
Te2W (mp-22693) <0 0 1> <1 1 0> 0.036 67.2
BN (mp-984) <0 0 1> <1 1 0> 0.040 201.7
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.041 235.3
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.041 72.7
SiC (mp-11714) <1 0 1> <1 0 1> 0.044 192.3
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.044 309.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.051 71.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.051 71.3
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.052 55.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.055 166.4
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.055 247.3
BN (mp-984) <1 0 0> <1 0 0> 0.057 213.9
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.057 206.9
C (mp-48) <1 0 1> <1 1 0> 0.063 100.8
AlN (mp-661) <0 0 1> <0 0 1> 0.063 151.7
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.065 166.4
Mg (mp-153) <1 0 1> <0 0 1> 0.066 206.9
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.067 47.5
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.068 33.6
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.068 261.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
149 23 24 0 0 0
23 149 24 0 0 0
24 24 81 0 0 0
0 0 0 15 0 0
0 0 0 0 15 0
0 0 0 0 0 33
Compliance Tensor Sij (10-12Pa-1)
7.1 -0.8 -1.9 0 0 0
-0.8 7.1 -1.9 0 0 0
-1.9 -1.9 13.4 0 0 0
0 0 0 67.1 0 0
0 0 0 0 67.1 0
0 0 0 0 0 30
Shear Modulus GV
33 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
54 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
56 GPa
Elastic Anisotropy
1.95
Poisson's Ratio
0.28

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.04 0.00 0.00
0.00 2.04 0.00
0.00 0.00 2.01
Dielectric Tensor εij (total)
7.68 0.00 0.00
0.00 7.68 0.00
0.00 0.00 7.44
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.03
Polycrystalline dielectric constant εpoly
(total)
7.60
Refractive Index n
1.42
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: F Al Rb_sv
Final Energy/Atom
-5.3913 eV
Corrected Energy
-32.3476 eV
-32.3476 eV = -32.3476 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77914
  • 54119

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)