material

PF5

ID:

mp-8511

DOI:

10.17188/1308963


Tags: Phosphorus pentafluoride

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
-2.943 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
2.29 g/cm3

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

Decomposes To
Stable
Band Gap
7.088 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-48) <1 0 1> <1 0 1> 0.000 139.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.000 200.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 114.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 114.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.000 200.8
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.000 183.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.000 28.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.000 28.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.000 200.8
CdTe (mp-406) <1 1 0> <1 0 1> 0.001 186.3
InSb (mp-20012) <1 1 0> <1 0 1> 0.001 186.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.001 258.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.001 258.2
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.001 183.5
Mg (mp-153) <0 0 1> <0 0 1> 0.001 114.7
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.001 183.5
ZnSe (mp-1190) <1 1 0> <1 1 1> 0.001 139.5
Ni (mp-23) <1 1 0> <1 1 1> 0.001 69.8
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.001 279.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.002 28.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.002 258.2
WS2 (mp-224) <1 0 1> <1 0 0> 0.002 183.5
GaAs (mp-2534) <1 1 0> <1 1 1> 0.002 139.5
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.002 114.7
CdS (mp-672) <0 0 1> <0 0 1> 0.002 200.8
Te2W (mp-22693) <1 0 0> <1 0 0> 0.003 293.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.003 229.5
Ni (mp-23) <1 1 1> <0 0 1> 0.003 86.1
GaN (mp-804) <1 0 1> <1 0 1> 0.003 326.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.004 200.8
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.004 254.3
Ge (mp-32) <1 1 0> <1 1 1> 0.004 139.5
GaAs (mp-2534) <1 0 0> <0 0 1> 0.004 229.5
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.005 232.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.005 200.8
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.005 93.2
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.005 186.3
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.005 183.5
AlN (mp-661) <1 1 0> <1 1 0> 0.006 190.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.006 344.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.007 293.7
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.007 209.3
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.007 114.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.007 229.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.008 86.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.008 114.7
Al (mp-134) <1 1 0> <0 0 1> 0.008 114.7
Ge (mp-32) <1 0 0> <0 0 1> 0.008 229.5
GaN (mp-804) <0 0 1> <0 0 1> 0.008 114.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 1> 0.009 279.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
12 4 3 0 0 -0
4 12 3 0 0 0
3 3 11 0 0 0
0 0 0 2 -0 -0
0 -0 0 -0 2 0
-0 0 0 -0 0 4
Compliance Tensor Sij (10-12Pa-1)
103.5 -32 -20.6 0 0 0
-32 103.5 -20.6 0 0 0
-20.6 -20.6 99.7 0 0 0
0 0 0 442.8 0 0
0 0 0 0 442.8 0
0 0 0 0 0 271
Shear Modulus GV
3 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
6 GPa
Elastic Anisotropy
0.37
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
1.69 0.00 -0.00
-0.00 1.69 -0.00
0.00 0.00 1.73
Dielectric Tensor εij (total)
2.02 -0.00 -0.00
-0.00 2.02 -0.00
-0.00 -0.00 2.39
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.70
Polycrystalline dielectric constant εpoly
(total)
2.14
Refractive Index n
1.30
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: F P
Final Energy/Atom
-5.0272 eV
Corrected Energy
-60.3264 eV
-60.3264 eV = -60.3264 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 62554

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)