material

SbF3

ID:

mp-1880

DOI:

10.17188/1193500


Tags: Antimony fluoride High pressure experimental phase

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
-2.707 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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 0.22148 -0.00000
-0.00000 -0.00000 -0.00000 0.29598 0.00000 0.00000
0.22148 0.29598 -0.08009 -0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.37825 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.26 0.00 0.00
0.00 2.84 -0.00
0.00 -0.00 2.87
Dielectric Tensor εij (total)
37.48 0.00 0.00
0.00 6.43 -0.00
0.00 -0.00 4.46
Polycrystalline dielectric constant εpoly
(electronic contribution)
0.99
Polycrystalline dielectric constant εpoly
(total)
0.99
Refractive Index n
1.00
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CsSnF3 (mp-998298) 0.6496 0.011 3
RbSnF3 (mp-998193) 0.5919 0.029 3
AuBrO2 (mp-997040) 0.6380 0.222 3
HgIBr (mp-570172) 0.6869 0.011 3
CsSb2F7 (mp-561569) 0.5924 0.016 3
RbSbBrF3 (mp-555234) 0.7130 0.000 4
CrO3 (mvc-13134) 0.5335 0.187 2
HgBr2 (mp-23292) 0.7342 0.000 2
MoO3 (mp-715463) 0.7299 0.039 2
GeO2 (mp-20893) 0.7342 1.561 2
BiCl3 (mp-22908) 0.7165 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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
  • 16142
  • 30411
Submitted by
User remarks:
  • Antimony fluoride
  • High pressure experimental phase

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)