material

ScF3

ID:

mp-559092

DOI:

10.17188/1270667


Tags: Scandium fluoride

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
-4.318 eV

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

Energy Above Hull / Atom
0.002 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
2.51 g/cm3

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

Decomposes To
ScF3
Band Gap
6.043 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
R32 [155]
Hall
R 3 2"
Point Group
32
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]
SiC (mp-7631) <0 0 1> <0 0 1> 0.000 257.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.001 257.3
GaAs (mp-2534) <1 0 0> <1 0 1> 0.002 99.3
Mg (mp-153) <0 0 1> <0 0 1> 0.002 114.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.003 200.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.003 114.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.003 114.4
Ge (mp-32) <1 1 0> <1 1 0> 0.005 140.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.006 140.7
Ge (mp-32) <1 0 0> <1 0 1> 0.007 99.3
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.008 149.0
BN (mp-984) <0 0 1> <0 0 1> 0.008 114.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.009 200.1
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.010 228.7
Si (mp-149) <1 0 0> <1 0 1> 0.010 149.0
CdS (mp-672) <0 0 1> <0 0 1> 0.010 200.1
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.012 99.3
Ni (mp-23) <1 1 1> <0 0 1> 0.017 85.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.018 140.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.018 28.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.018 28.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.023 70.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.023 200.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.023 200.1
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.026 284.3
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.030 281.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.031 200.1
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.033 228.7
AlN (mp-661) <1 0 0> <1 0 0> 0.034 203.1
LiF (mp-1138) <1 0 0> <1 0 1> 0.036 49.7
SiC (mp-7631) <1 0 0> <1 0 0> 0.036 284.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.040 343.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.046 198.7
ZnO (mp-2133) <1 1 0> <1 0 0> 0.047 121.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.051 281.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.053 28.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.054 257.3
Ni (mp-23) <1 1 0> <1 1 0> 0.057 70.3
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.063 284.3
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.064 114.4
Al (mp-134) <1 1 1> <0 0 1> 0.069 28.6
CaF2 (mp-2741) <1 1 0> <1 1 1> 0.069 303.7
NaCl (mp-22862) <1 1 1> <1 1 0> 0.083 281.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.083 324.9
KCl (mp-23193) <1 0 0> <1 0 1> 0.093 248.3
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.096 151.9
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.100 211.0
GaP (mp-2490) <1 1 0> <1 1 1> 0.103 303.7
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.103 284.3
Cu (mp-30) <1 0 0> <1 0 1> 0.105 198.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
236 18 18 0 -0 -0
18 236 18 0 -0 -0
18 18 236 0 -0 -0
0 0 0 18 -0 -0
-0 -0 -0 -0 18 0
-0 -0 -0 -0 0 18
Compliance Tensor Sij (10-12Pa-1)
4.3 -0.3 -0.3 0 0 0
-0.3 4.3 -0.3 0 0 0
-0.3 -0.3 4.3 0 0 0
0 0 0 55.2 0.7 0.7
0 0 0 0.7 55.2 -0.7
0 0 0 0.7 -0.7 55.2
Shear Modulus GV
54 GPa
Bulk Modulus KV
91 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
91 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
91 GPa
Elastic Anisotropy
5.00
Poisson's Ratio
0.30

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.11791 -0.11791 0.00000 -0.14619 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.14619 -0.11791
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.11791 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Sc_sv F
Final Energy/Atom
-6.9663 eV
Corrected Energy
-27.8653 eV
-27.8653 eV = -27.8653 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 36011
User remarks:
  • DEPRECATED
  • SEVERE BUG IN ICSD CONVERSION

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)