material

H3PbCI3NF3

ID:

mp-977011

DOI:

10.17188/1315482


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
-1.021 eV

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

Energy Above Hull / Atom
0.159 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
4.07 g/cm3

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

Decomposes To
N2 + C + H4NF + H5NF2 + I + PbF2
Band Gap
1.854 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
Pm [6]
Hall
P 2y
Point Group
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ni (mp-23) <1 0 0> <0 0 1> 0.000 209.4
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.001 209.4
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.003 221.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.003 83.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.004 209.4
TiO2 (mp-390) <1 0 1> <0 1 1> 0.005 119.2
AlN (mp-661) <1 0 1> <0 1 1> 0.005 178.8
Fe2O3 (mp-24972) <1 0 1> <0 1 0> 0.008 296.9
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.008 147.4
C (mp-66) <1 0 0> <0 0 1> 0.008 167.5
Ge (mp-32) <1 0 0> <0 0 1> 0.009 167.5
CdS (mp-672) <1 1 1> <0 0 1> 0.009 209.4
BN (mp-984) <1 0 1> <1 1 1> 0.010 221.1
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.011 296.9
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.011 296.9
BN (mp-984) <1 0 0> <0 1 0> 0.012 254.5
GaN (mp-804) <0 0 1> <0 1 1> 0.014 178.8
TePb (mp-19717) <1 1 1> <0 1 1> 0.014 298.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.016 209.4
YAlO3 (mp-3792) <1 0 0> <0 1 1> 0.016 119.2
GaAs (mp-2534) <1 0 0> <0 0 1> 0.019 167.5
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.020 298.0
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.020 212.1
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.023 296.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.026 251.3
C (mp-48) <1 0 0> <0 1 0> 0.026 212.1
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.027 167.5
LiGaO2 (mp-5854) <1 0 0> <0 1 1> 0.028 178.8
C (mp-48) <0 0 1> <0 1 1> 0.030 238.4
C (mp-48) <1 0 1> <1 1 1> 0.031 294.7
SiC (mp-11714) <1 0 1> <0 0 1> 0.032 293.2
MoSe2 (mp-1634) <1 1 0> <0 1 1> 0.033 178.8
LiGaO2 (mp-5854) <1 1 0> <0 1 1> 0.033 238.4
TiO2 (mp-390) <0 0 1> <0 1 1> 0.034 298.0
AlN (mp-661) <1 1 0> <1 1 0> 0.034 240.1
NdGaO3 (mp-3196) <1 0 0> <0 1 1> 0.035 178.8
SrTiO3 (mp-4651) <1 0 0> <0 1 1> 0.035 178.8
GaN (mp-804) <1 1 1> <0 1 0> 0.036 339.3
C (mp-48) <1 1 0> <0 1 0> 0.038 296.9
YAlO3 (mp-3792) <0 1 0> <0 1 1> 0.038 119.2
Mg (mp-153) <1 1 1> <0 1 0> 0.040 339.3
CdS (mp-672) <1 1 0> <0 1 1> 0.041 298.0
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.043 167.5
TePb (mp-19717) <1 1 0> <0 1 1> 0.044 59.6
LaAlO3 (mp-2920) <1 0 1> <0 1 1> 0.045 298.0
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.046 238.4
SiC (mp-8062) <1 1 0> <0 1 1> 0.047 238.4
SiC (mp-7631) <1 1 0> <0 1 1> 0.048 238.4
Te2W (mp-22693) <0 0 1> <0 1 1> 0.048 178.8
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.048 212.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
13 7 5 0 -1 0
7 31 7 0 -0 0
5 7 19 0 0 0
0 0 0 7 0 -0
-1 -0 0 0 3 0
0 0 0 -0 0 4
Compliance Tensor Sij (10-12Pa-1)
93.7 -15.6 -17.3 0 30 0
-15.6 38.4 -10.6 0 -0.9 0
-17.3 -10.6 60 0 -15.3 0
0 0 0 153.4 0 7.6
30 -0.9 -15.3 0 356.6 0
0 0 0 7.6 0 264.4
Shear Modulus GV
6 GPa
Bulk Modulus KV
11 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
10 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
1.28
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: H Pb_d C I N F
Final Energy/Atom
-4.3055 eV
Corrected Energy
-51.6661 eV
-51.6661 eV = -51.6661 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
User remarks:
  • MP user submission

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)