material

Rb2TlInF6

ID:

mp-989532

DOI:

10.17188/1316831


Material Details

Final Magnetic Moment
-0.001 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-2.783 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
4.66 g/cm3

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

Decomposes To
Stable
Band Gap
3.659 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
Fm3m [225]
Hall
-F 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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 128.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 128.0
CeO2 (mp-20194) <1 1 1> <1 1 1> 156.8
DyScO3 (mp-31120) <1 0 1> <1 0 0> 271.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 256.1
LiF (mp-1138) <1 1 0> <1 1 0> 256.1
YVO4 (mp-19133) <1 0 1> <1 0 0> 271.6
Al (mp-134) <1 1 0> <1 1 0> 256.1
CdTe (mp-406) <1 0 0> <1 0 0> 90.5
CdTe (mp-406) <1 1 0> <1 1 0> 128.0
SiC (mp-7631) <1 1 0> <1 1 0> 256.1
MgO (mp-1265) <1 0 0> <1 0 0> 90.5
C (mp-66) <1 1 1> <1 1 1> 156.8
GdScO3 (mp-5690) <1 0 1> <1 0 0> 271.6
Mg (mp-153) <1 1 0> <1 1 0> 256.1
PbS (mp-21276) <1 0 0> <1 0 0> 181.1
GaP (mp-2490) <1 1 0> <1 1 0> 128.0
GaP (mp-2490) <1 1 1> <1 1 1> 156.8
InP (mp-20351) <1 0 0> <1 0 0> 181.1
InSb (mp-20012) <1 0 0> <1 0 0> 90.5
InSb (mp-20012) <1 1 0> <1 1 0> 128.0
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 256.1
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 271.6
ZrO2 (mp-2858) <1 0 0> <1 1 0> 256.1
YAlO3 (mp-3792) <0 0 1> <1 1 0> 256.1
TiO2 (mp-390) <1 0 0> <1 0 0> 181.1
TiO2 (mp-390) <1 1 0> <1 1 0> 256.1
CsI (mp-614603) <1 1 0> <1 1 0> 256.1
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 271.6
Al2O3 (mp-1143) <1 0 0> <1 1 0> 128.0
TbScO3 (mp-31119) <1 0 1> <1 0 0> 271.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 128.0
SiC (mp-11714) <0 0 1> <1 1 1> 156.8
Si (mp-149) <1 1 0> <1 1 0> 128.0
Si (mp-149) <1 1 1> <1 1 1> 156.8
C (mp-48) <1 0 0> <1 0 0> 271.6
Cu (mp-30) <1 1 1> <1 1 1> 156.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 128.0
CaF2 (mp-2741) <1 1 1> <1 1 1> 156.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
42 -10 -10 0 0 0
-10 42 -10 0 0 0
-10 -10 42 0 0 0
0 0 0 10 0 0
0 0 0 0 10 0
0 0 0 0 0 10
Compliance Tensor Sij (10-12Pa-1)
28.7 9.5 9.5 -0.0 -0.0 0.0
9.5 28.7 9.5 -0.0 -0.0 -0.0
9.5 9.5 28.7 -0.0 -0.0 0.0
-0.0 -0.0 -0.0 104.3 0.0 -0.0
-0.0 -0.0 -0.0 0.0 104.3 -0.0
0.0 -0.0 0.0 -0.0 -0.0 104.3
Shear Modulus GV
16 GPa
Bulk Modulus KV
7 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
1.29
Poisson's Ratio
-0.11

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs3CeF6 (mp-632715) 0.0628 0.000 3
Cs3TbF6 (mp-696965) 0.0918 0.000 3
Ba3WO6 (mp-25172) 0.1584 0.055 3
Co(N2Cl)3 (mp-1080142) 0.0197 2.593 3
CsTlF3 (mp-1078203) 0.1518 0.000 3
KRb2ScF6 (mp-9349) 0.0003 0.012 4
K2SBrCl6 (mp-989587) 0.0333 0.002 4
Cs2LiNF6 (mp-989536) 0.0417 0.000 4
Rb2NaCoF6 (mp-566360) 0.0335 0.000 4
KRb2RhF6 (mp-14036) 0.0086 0.000 4
Ca3Sb2 (mp-1013546) 0.6947 0.379 2
Ba3Sb2 (mp-1013582) 0.6947 0.415 2
Fe4N (mp-535) 0.6947 0.018 2
Ca3Bi2 (mp-1013735) 0.6947 0.366 2
Sr3Sb2 (mp-1013583) 0.6947 0.379 2
K2NaNb(OF2)2 (mp-684816) 0.3164 0.087 5
K2NaVOF5 (mp-690635) 0.3737 0.000 5
Cs2KZrOF5 (mp-40143) 0.3809 0.000 5
KRb2ZrOF5 (mp-39542) 0.3748 0.021 5
Ba20Y10Cu(Ru3O20)3 (mp-686442) 0.3892 0.003 5
Ba3LaZnReWO12 (mp-705508) 0.7328 0.059 6
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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Rb_sv Tl_d In_d F
Final Energy/Atom
-4.3383 eV
Corrected Energy
-43.3834 eV
-43.3834 eV = -43.3834 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)