material

Li2ZrF6

ID:

mp-4002

DOI:

10.17188/1207720


Tags: Dilithium hexafluorozirconate Lithium hexafluorozirconate

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
-3.700 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
3.46 g/cm3

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

Decomposes To
Stable
Band Gap
6.477 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
P31m [162]
Hall
-P 3 2
Point Group
3m
Crystal System
trigonal

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]
CdSe (mp-2691) <1 1 1> <0 0 1> 0.000 66.8
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.001 143.7
Si (mp-149) <1 1 1> <0 0 1> 0.002 155.8
CdS (mp-672) <1 1 0> <1 1 0> 0.002 248.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.002 155.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.002 66.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.005 66.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.005 66.8
CdS (mp-672) <0 0 1> <0 0 1> 0.007 200.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.007 66.8
C (mp-66) <1 1 1> <0 0 1> 0.007 22.3
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.009 215.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.011 22.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.013 89.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.014 66.8
TiO2 (mp-390) <1 1 1> <1 0 0> 0.018 215.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.018 66.8
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.023 167.7
Ag (mp-124) <1 1 1> <0 0 1> 0.023 89.0
C (mp-66) <1 1 0> <1 0 0> 0.027 71.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.027 155.8
SiC (mp-11714) <1 1 0> <1 0 0> 0.027 215.6
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.027 188.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.028 155.8
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.029 263.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.030 155.8
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.030 356.2
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.031 263.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.037 200.3
LaAlO3 (mp-2920) <1 0 1> <1 0 1> 0.039 228.9
KCl (mp-23193) <1 0 0> <1 0 1> 0.039 163.5
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.041 261.6
LaAlO3 (mp-2920) <1 0 0> <1 1 1> 0.041 141.2
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.043 166.0
PbSe (mp-2201) <1 1 0> <1 1 0> 0.046 166.0
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.047 228.9
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.048 215.6
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.048 155.8
ZnO (mp-2133) <1 0 0> <1 1 1> 0.049 141.2
SiC (mp-8062) <1 1 1> <1 1 1> 0.053 235.4
Au (mp-81) <1 1 1> <0 0 1> 0.053 89.0
ZrO2 (mp-2858) <0 1 0> <1 1 1> 0.055 141.2
CdS (mp-672) <1 0 1> <1 1 0> 0.057 290.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.060 166.0
BN (mp-984) <1 0 1> <1 0 1> 0.061 163.5
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.062 287.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.063 359.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.064 155.8
BN (mp-984) <1 1 0> <0 0 1> 0.065 66.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.065 200.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
94 29 42 0 -8 0
29 94 42 0 8 0
42 42 111 -0 -0 0
0 0 -0 44 0 8
-8 8 -0 0 44 0
0 0 0 8 0 33
Compliance Tensor Sij (10-12Pa-1)
13.5 -2.6 -4.1 0 3 0
-2.6 13.5 -4.1 0 -3 0
-4.1 -4.1 12.1 0 0 0
0 0 0 23.7 0 -6
3 -3 0 0 23.7 0
0 0 0 -6 0 32.1
Shear Modulus GV
37 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
34
U Values
--
Pseudopotentials
VASP PAW: Li_sv F Zr_sv
Final Energy/Atom
-6.0211 eV
Corrected Energy
-54.1897 eV
-54.1897 eV = -54.1897 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
8.65 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
8.73 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
11.02 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
11.09 eV
derivative discontinuity
functional
GLLB-SC
2.37 eV

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 16793
  • 2644

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)