material

H6PbCI3N

ID:

mp-995214

DOI:

10.17188/1317032


Material Details

Final Magnetic Moment
-0.005 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
-0.516 eV

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

Energy Above Hull / Atom
0.039 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
4.01 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
1.763 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
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]
ZnO (mp-2133) <1 1 0> <1 1 1> 0.002 181.5
C (mp-48) <1 1 1> <0 1 1> 0.012 136.3
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.013 143.7
AlN (mp-661) <0 0 1> <0 0 1> 0.013 237.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.015 316.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.015 316.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.023 316.6
Ni (mp-23) <1 1 0> <0 0 1> 0.023 158.3
BaTiO3 (mp-5986) <1 0 0> <0 1 1> 0.026 136.3
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.029 237.5
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 0.040 221.9
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.044 237.5
CdS (mp-672) <0 0 1> <0 0 1> 0.044 316.6
TePb (mp-19717) <1 1 0> <1 0 0> 0.046 119.9
SiC (mp-7631) <1 1 0> <1 0 0> 0.050 239.8
KCl (mp-23193) <1 0 0> <1 1 0> 0.056 163.4
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.056 143.7
Al (mp-134) <1 0 0> <1 1 0> 0.056 163.4
MgO (mp-1265) <1 0 0> <1 1 0> 0.057 163.4
KCl (mp-23193) <1 1 1> <1 0 1> 0.057 143.7
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.061 163.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.062 237.5
BN (mp-984) <1 1 1> <0 1 1> 0.062 136.3
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.064 163.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.064 163.4
NaCl (mp-22862) <1 0 0> <1 1 0> 0.068 163.4
SiC (mp-11714) <1 0 1> <0 1 0> 0.068 221.9
C (mp-48) <1 1 0> <0 1 1> 0.070 136.3
GaAs (mp-2534) <1 0 0> <1 1 0> 0.070 163.4
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.075 119.9
SiC (mp-7631) <1 0 0> <1 0 1> 0.077 143.7
InAs (mp-20305) <1 1 0> <0 0 1> 0.081 158.3
Ge (mp-32) <1 0 0> <1 1 0> 0.085 163.4
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.087 158.3
Al2O3 (mp-1143) <1 1 0> <0 1 0> 0.100 110.9
CdS (mp-672) <1 0 0> <0 0 1> 0.103 237.5
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.111 221.9
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 0.119 119.9
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.128 119.9
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.134 163.4
PbS (mp-21276) <1 1 0> <0 0 1> 0.137 158.3
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.141 316.6
KCl (mp-23193) <1 1 0> <1 0 0> 0.141 119.9
CdSe (mp-2691) <1 1 0> <0 0 1> 0.151 158.3
GaSb (mp-1156) <1 1 0> <0 0 1> 0.167 158.3
CdTe (mp-406) <1 1 0> <1 0 0> 0.178 119.9
PbSe (mp-2201) <1 1 0> <0 0 1> 0.190 158.3
InSb (mp-20012) <1 1 0> <1 0 0> 0.190 119.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
22 9 12 0 0 0
9 33 10 0 0 0
12 10 23 0 0 0
0 0 0 5 0 0
0 0 0 0 10 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
66.4 -8.7 -30.2 0 0 0
-8.7 35.8 -10.6 0 0 0
-30.2 -10.6 63.2 0 0 0
0 0 0 219.3 0 0
0 0 0 0 99.2 0
0 0 0 0 0 189.6
Shear Modulus GV
7 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
0.69
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlH6N2Cl3 (mp-740718) 0.6511 0.000 4
ZnH12N3Cl5 (mp-723044) 0.7260 0.000 4
Cu3H4SO8 (mp-697994) 0.7240 0.038 4
FeH4Br3N (mp-865922) 0.6976 0.004 4
AsCSF11 (mp-561235) 0.7274 0.080 4
H6PbCI3N (mp-977013) 0.4016 0.043 5
H6PbCBr3N (mp-977012) 0.4268 0.035 5
CdH12C2(NCl2)2 (mp-698416) 0.4519 0.042 5
SnH6CI3N (mp-1094059) 0.0962 0.046 5
H6PbCBr3N (mp-1096997) 0.1440 0.044 5
H3PbCI3NF3 (mp-977011) 0.7392 0.161 6
H12OsC4N(OF)3 (mp-738695) 0.7051 0.330 6
AsC4S2Cl2O2F13 (mp-560424) 0.6732 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
-4.2562 eV
Corrected Energy
-204.2961 eV
-204.2961 eV = -204.2961 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)