material

H6PbCI3N

ID:

mp-995214

DOI:

10.17188/1317032


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
-0.517 eV

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

Energy Above Hull / Atom
0.040 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
PbI2 + C + H4C + H4IN
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 ↑ ↓

  • 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)
21 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)
67.5 -9 -30.6 0 0 0
-9 35.8 -10.5 0 0 0
-30.6 -10.5 64.1 0 0 0
0 0 0 219.6 0 0
0 0 0 0 98 0
0 0 0 0 0 189.9
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
0.71
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
4
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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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)