material

LiScF4

ID:

mp-559598

DOI:

10.17188/1270939


Tags: Lithium scandium tetrafluoride

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
Non-magnetic
Formation Energy / Atom
-3.907 eV

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

Energy Above Hull / Atom
0.034 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
3.26 g/cm3

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

Decomposes To
LiF + ScF3
Band Gap
6.114 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
I41/a [88]
Hall
I 4bw 1bw
Point Group
4/m
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]
KCl (mp-23193) <1 0 0> <0 0 1> 0.000 204.6
C (mp-66) <1 0 0> <0 0 1> 0.000 25.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.001 127.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.005 218.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.006 218.4
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.006 127.9
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.008 287.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.009 218.4
WS2 (mp-224) <1 0 1> <0 0 1> 0.011 230.2
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.012 218.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.015 127.9
GaTe (mp-542812) <1 0 -1> <1 0 1> 0.015 230.0
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.015 179.1
SiC (mp-11714) <1 1 0> <1 1 0> 0.015 218.4
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.015 230.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.020 218.4
C (mp-66) <1 1 0> <1 1 0> 0.024 72.8
SiC (mp-7631) <0 0 1> <1 1 0> 0.026 291.2
Ag (mp-124) <1 1 0> <1 1 0> 0.026 72.8
SiC (mp-11714) <0 0 1> <1 1 0> 0.026 291.2
BN (mp-984) <0 0 1> <1 0 0> 0.030 154.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.035 218.4
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.041 127.9
InAs (mp-20305) <1 1 0> <1 1 0> 0.042 218.4
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.043 127.9
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.044 281.4
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.045 287.4
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.045 153.5
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.046 257.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.051 230.2
Mg (mp-153) <1 0 1> <0 0 1> 0.052 281.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.059 127.9
Au (mp-81) <1 1 0> <1 1 0> 0.062 72.8
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.064 172.5
Ge (mp-32) <1 1 1> <1 1 0> 0.065 291.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.065 204.6
GaTe (mp-542812) <1 0 1> <1 1 0> 0.065 291.2
Cu (mp-30) <1 1 1> <0 0 1> 0.067 179.1
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.073 218.4
WSe2 (mp-1821) <1 1 0> <1 0 1> 0.077 172.5
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.078 308.7
GaTe (mp-542812) <0 0 1> <1 0 1> 0.078 230.0
SiC (mp-11714) <1 0 1> <1 0 1> 0.080 287.4
Cu (mp-30) <1 1 0> <1 1 0> 0.082 72.8
CdS (mp-672) <0 0 1> <0 0 1> 0.082 76.7
InP (mp-20351) <1 1 1> <0 0 1> 0.084 306.9
AlN (mp-661) <1 1 0> <1 1 0> 0.085 218.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.091 127.9
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.101 127.9
GaAs (mp-2534) <1 1 1> <1 1 0> 0.102 291.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
147 55 56 0 0 -9
55 147 56 0 0 9
56 56 144 0 0 0
0 0 0 30 0 0
0 0 0 0 30 0
-9 9 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
9.3 -2.9 -2.5 0 0 6.9
-2.9 9.3 -2.5 0 0 -6.9
-2.5 -2.5 8.9 0 0 0
0 0 0 33.2 0 0
0 0 0 0 33.2 0
6.9 -6.9 0 0 0 68.7
Shear Modulus GV
33 GPa
Bulk Modulus KV
86 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
86 GPa
Elastic Anisotropy
1.08
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
112
U Values
--
Pseudopotentials
VASP PAW: Li_sv Sc_sv F
Final Energy/Atom
-6.2269 eV
Corrected Energy
-74.7233 eV
-74.7233 eV = -74.7233 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 413966

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)