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
NM
Formation Energy / Atom
-0.507 eV

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

Energy Above Hull / Atom
0.047 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
H4IN + H4C + PbI2 + C
Band Gap
2.437 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

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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%)

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:
Visualize with ELATE
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 17.5 0
0 0 0 236.2 0 -8.5
10.9 -4.7 17.5 0 371.4 0
0 0 0 -8.5 0 319.8
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
1.87
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KSO3 (mp-558546) 0.7160 0.002 3
FeTeCl7 (mp-540997) 0.7452 0.000 3
Tc2O5F4 (mp-556442) 0.7418 0.000 3
AlH6N2Cl3 (mp-740718) 0.6808 0.000 4
ZnH12N3Cl5 (mp-723044) 0.6555 0.000 4
Cu3H4SO8 (mp-697994) 0.6571 0.055 4
SnP2Cl8O3 (mp-560891) 0.6826 0.000 4
AsCSF11 (mp-561235) 0.6989 0.092 4
Re2O7 (mp-1016092) 0.7425 0.000 2
H6PbCBr3N (mp-977012) 0.1392 0.037 5
H6PbCI3N (mp-995214) 0.4016 0.041 5
H6PbCNCl3 (mp-1021464) 0.3060 0.035 5
SnH6CI3N (mp-1094059) 0.3951 0.032 5
H6PbCBr3N (mp-1096997) 0.3748 0.032 5
SiH21C6N2OF5 (mp-849790) 0.6742 0.118 6
H3PbCI3NF3 (mp-977011) 0.5010 0.168 6
H12OsC4N(OF)3 (mp-738695) 0.6124 0.330 6
AsC4S2Cl2O2F13 (mp-560424) 0.6839 0.226 6
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: H Pb_d C I N
Final Energy/Atom
-4.2491 eV
Corrected Energy
-50.9896 eV
-50.9896 eV = -50.9896 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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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)