material

H6PbCI3N

ID:

mp-977013

DOI:

10.17188/1315484


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
-0.512 eV

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

Energy Above Hull / Atom
0.044 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
3.83 g/cm3

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

Decomposes To
PbI2 + C + H4C + H4IN
Band Gap
1.678 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]
Ge (mp-32) <1 0 0> <0 0 1> 0.000 165.8
C (mp-66) <1 0 0> <0 0 1> 0.000 165.8
GaAs (mp-2534) <1 0 0> <0 0 1> 0.001 165.8
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.003 165.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.003 82.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.004 289.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.005 289.4
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.006 177.2
C (mp-66) <1 1 1> <1 1 1> 0.007 289.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.007 248.7
CdS (mp-672) <0 0 1> <1 1 1> 0.007 289.4
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.007 177.2
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.007 207.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.008 289.4
Ni (mp-23) <1 0 0> <0 0 1> 0.009 207.2
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.013 118.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.014 331.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.014 331.5
BN (mp-984) <1 0 0> <1 0 0> 0.015 250.8
WS2 (mp-224) <0 0 1> <1 0 1> 0.017 177.2
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.017 177.2
GaN (mp-804) <0 0 1> <1 0 1> 0.017 177.2
MgO (mp-1265) <1 1 1> <1 1 1> 0.017 217.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.018 41.4
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.019 177.2
CsI (mp-614603) <1 1 0> <1 0 1> 0.020 177.2
CdS (mp-672) <1 1 1> <0 0 1> 0.021 207.2
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.025 144.7
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.026 165.8
AlN (mp-661) <1 0 1> <1 0 1> 0.026 177.2
Al (mp-134) <1 0 0> <0 0 1> 0.026 82.9
Mg (mp-153) <0 0 1> <1 0 1> 0.026 177.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.027 165.8
SiC (mp-11714) <1 0 1> <0 0 1> 0.028 290.1
TiO2 (mp-390) <1 0 1> <1 0 1> 0.030 118.2
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.031 331.5
BN (mp-984) <0 0 1> <1 0 0> 0.033 292.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.037 207.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.037 207.2
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.038 177.2
BN (mp-984) <1 0 1> <1 1 1> 0.039 217.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.040 82.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.041 289.4
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.042 144.7
KCl (mp-23193) <1 1 0> <1 0 1> 0.043 59.1
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.043 72.4
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.043 118.2
SiC (mp-11714) <0 0 1> <1 0 1> 0.045 295.4
KCl (mp-23193) <1 1 1> <1 1 1> 0.045 72.4
SiC (mp-7631) <0 0 1> <1 0 1> 0.047 295.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
14 5 7 0 -1 0
5 33 6 0 -0 0
7 6 25 0 -1 0
0 0 0 4 0 0
-1 -0 -1 0 3 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
83 -10.3 -18.4 0 10.9 0
-10.3 33.1 -5.5 0 -4.7 0
-18.4 -5.5 46.6 0 17.4 0
0 0 0 236.1 0 -6.4
10.9 -4.7 17.4 0 371.3 0
0 0 0 -6.4 0 316.6
Shear Modulus GV
6 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
11 GPa
Elastic Anisotropy
1.85
Poisson's Ratio
0.31

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
Final Energy/Atom
-4.2519 eV
Corrected Energy
-51.0226 eV
-51.0226 eV = -51.0226 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)