material

SbF3

ID:

mp-1880

DOI:

10.17188/1193500


Tags: Antimony 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
-2.708 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
4.23 g/cm3

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

Decomposes To
Stable
Band Gap
4.438 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
Ama2 [40]
Hall
A 2 2a
Point Group
mm2
Crystal System
orthorhombic

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]
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.000 109.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.001 182.3
MgO (mp-1265) <1 0 0> <0 1 0> 0.001 236.4
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.001 197.0
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.002 157.6
Al (mp-134) <1 0 0> <0 1 0> 0.003 197.0
InAs (mp-20305) <1 1 0> <1 1 0> 0.003 269.7
GaAs (mp-2534) <1 0 0> <0 1 0> 0.003 197.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.003 269.7
Cu (mp-30) <1 1 1> <0 0 1> 0.006 182.3
SiC (mp-7631) <1 0 1> <0 1 0> 0.006 236.4
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.007 269.7
Cu (mp-30) <1 0 0> <0 0 1> 0.007 182.3
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.008 197.0
GaSe (mp-1943) <0 0 1> <1 1 0> 0.008 202.3
GaSe (mp-1943) <1 0 0> <1 0 0> 0.009 273.6
WS2 (mp-224) <0 0 1> <1 1 1> 0.009 230.0
Ge (mp-32) <1 0 0> <0 1 0> 0.009 197.0
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.009 230.0
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.009 118.2
Si (mp-149) <1 0 0> <0 1 0> 0.010 118.2
BN (mp-984) <1 1 0> <1 1 0> 0.010 67.4
LiGaO2 (mp-5854) <0 1 1> <0 1 1> 0.011 214.8
NaCl (mp-22862) <1 0 0> <0 1 0> 0.013 197.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.014 269.7
MoS2 (mp-1434) <1 0 0> <0 1 0> 0.016 275.9
SiC (mp-7631) <0 0 1> <0 1 0> 0.016 275.9
Mg (mp-153) <0 0 1> <1 1 1> 0.016 230.0
SiC (mp-11714) <0 0 1> <0 1 0> 0.017 275.9
C (mp-66) <1 1 0> <0 0 1> 0.017 36.5
LiF (mp-1138) <1 0 0> <0 1 0> 0.017 197.0
TiO2 (mp-390) <1 0 1> <0 1 1> 0.018 161.1
CdS (mp-672) <1 1 1> <1 0 1> 0.018 263.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.018 269.7
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.020 263.0
SiC (mp-11714) <1 0 0> <0 1 0> 0.020 157.6
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.021 131.5
SiC (mp-7631) <1 0 0> <0 1 0> 0.022 236.4
ZnO (mp-2133) <1 1 0> <1 0 1> 0.023 328.8
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.024 315.3
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.024 197.3
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.024 182.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.025 269.7
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.025 107.4
Ag (mp-124) <1 1 0> <0 0 1> 0.027 72.9
TiO2 (mp-390) <0 0 1> <0 1 0> 0.028 118.2
Ge (mp-32) <1 1 1> <0 0 1> 0.029 291.8
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.030 145.9
Ag (mp-124) <1 0 0> <1 1 1> 0.031 153.3
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.033 230.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
41 10 18 0 0 0
10 21 3 0 0 0
18 3 24 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
39.6 -15.7 -26.8 0 0 0
-15.7 55.4 3.8 0 0 0
-26.8 3.8 60.1 0 0 0
0 0 0 143.9 0 0
0 0 0 0 133.7 0
0 0 0 0 0 158.3
Shear Modulus GV
8 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
13 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
0.72
Poisson's Ratio
0.28

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 1.52821 0.00000
0.00000 0.00000 0.00000 -0.00053 0.00000 0.00000
-1.21441 0.45289 -0.53254 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.53254 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.67 0.10 -0.00
0.10 2.76 -0.00
0.00 0.00 3.06
Dielectric Tensor εij (total)
5.72 1.47 -0.00
1.47 6.97 -0.00
-0.00 -0.00 15.75
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.83
Polycrystalline dielectric constant εpoly
(total)
9.48
Refractive Index n
1.68
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: F Sb
Final Energy/Atom
-4.8047 eV
Corrected Energy
-38.4375 eV
-38.4375 eV = -38.4375 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30411
  • 16142

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)