material

ScOF

ID:

mp-4661

DOI:

10.17188/1208322


Tags: Scandium oxide 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
Unknown
Formation Energy / Atom
-4.146 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
3.75 g/cm3

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

Decomposes To
Stable
Band Gap
4.476 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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]
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.011 125.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.024 108.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.024 244.4
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.027 346.3
GaP (mp-2490) <1 0 0> <0 0 1> 0.047 244.4
TeO2 (mp-2125) <1 1 1> <1 0 1> 0.047 208.9
TePb (mp-19717) <1 0 0> <0 0 1> 0.048 217.2
MgF2 (mp-1249) <1 0 0> <1 0 -1> 0.050 175.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.051 353.0
GaP (mp-2490) <1 1 0> <0 1 1> 0.057 346.3
GaAs (mp-2534) <1 1 0> <0 1 0> 0.058 327.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.059 27.2
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.064 327.1
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.065 327.1
Ge (mp-32) <1 1 0> <0 1 0> 0.066 327.1
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.067 136.3
LiGaO2 (mp-5854) <1 1 1> <1 1 -1> 0.067 222.4
Mg (mp-153) <1 1 1> <0 0 1> 0.075 244.4
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.081 190.8
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.086 190.8
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.086 218.1
InP (mp-20351) <1 1 1> <0 1 1> 0.089 307.8
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.097 190.8
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.101 136.3
TeO2 (mp-2125) <1 1 0> <1 1 1> 0.104 99.8
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.112 218.1
CdS (mp-672) <1 1 0> <1 0 -1> 0.112 246.1
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.116 346.3
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.119 298.7
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.122 244.4
C (mp-48) <1 0 0> <0 1 0> 0.132 136.3
BN (mp-984) <1 0 0> <0 1 0> 0.137 136.3
MgO (mp-1265) <1 1 0> <1 1 -1> 0.137 177.9
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.143 136.3
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.152 327.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.153 27.2
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.155 190.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.160 108.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.162 309.5
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.166 230.8
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.175 299.8
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.176 135.8
DyScO3 (mp-31120) <0 1 1> <1 1 -1> 0.176 266.9
SiC (mp-11714) <1 1 1> <1 0 1> 0.183 167.1
PbS (mp-21276) <1 1 1> <0 1 1> 0.190 307.8
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.193 190.8
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.193 190.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.195 135.8
BN (mp-984) <0 0 1> <0 0 1> 0.197 244.4
Ni (mp-23) <1 1 0> <0 1 1> 0.201 153.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
262 82 86 0 18 0
82 277 93 0 3 0
86 93 221 0 -35 0
0 0 0 58 0 7
18 3 -35 0 45 0
0 0 0 7 0 59
Compliance Tensor Sij (10-12Pa-1)
5 -0.7 -2.3 0 -3.8 0
-0.7 4.4 -1.8 0 -1.4 0
-2.3 -1.8 7.2 0 6.7 0
0 0 0 17.5 0 -2.1
-3.8 -1.4 6.7 0 29.2 0
0 0 0 -2.1 0 17.2
Shear Modulus GV
66 GPa
Bulk Modulus KV
142 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
140 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
1.09
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
54
U Values
--
Pseudopotentials
VASP PAW: O F Sc_sv
Final Energy/Atom
-8.1405 eV
Corrected Energy
-100.4952 eV
-100.4952 eV = -97.6861 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24112
  • 100564

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)