material

H3N

ID:

mp-643432

DOI:

10.17188/1280314


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
-0.525 eV

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

Energy Above Hull / Atom
0.017 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
1.00 g/cm3

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

Decomposes To
H3N
Band Gap
4.439 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
P212121 [19]
Hall
P 2ac 2ab
Point Group
222
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]
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.000 120.3
Au (mp-81) <1 1 1> <0 1 0> 0.000 60.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.000 96.1
Ag (mp-124) <1 1 1> <0 1 0> 0.000 60.1
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.000 173.0
AlN (mp-661) <0 0 1> <0 1 0> 0.000 160.3
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.000 140.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.000 192.2
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.001 57.7
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.001 133.1
AlN (mp-661) <1 1 0> <0 0 1> 0.001 326.8
GaSe (mp-1943) <1 1 0> <1 1 0> 0.001 116.5
GaN (mp-804) <1 0 1> <1 0 0> 0.001 133.1
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.001 153.7
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.002 38.8
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.002 133.1
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.002 96.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.002 192.2
KCl (mp-23193) <1 1 1> <0 1 0> 0.002 140.3
CdS (mp-672) <1 0 0> <1 0 1> 0.002 115.3
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.002 216.7
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.002 140.3
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.003 288.3
ZrO2 (mp-2858) <1 1 0> <0 1 1> 0.003 277.7
Te2Mo (mp-602) <1 0 1> <0 1 0> 0.003 280.6
InP (mp-20351) <1 1 0> <1 0 0> 0.003 99.8
BaF2 (mp-1029) <1 0 0> <0 1 1> 0.003 277.7
C (mp-66) <1 1 0> <0 1 0> 0.003 180.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.003 96.1
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.003 326.8
ZnO (mp-2133) <0 0 1> <0 1 0> 0.003 120.3
BN (mp-984) <0 0 1> <0 1 0> 0.003 140.3
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.003 133.1
LiGaO2 (mp-5854) <1 0 1> <0 1 1> 0.003 222.2
C (mp-48) <1 0 1> <0 1 1> 0.003 222.2
InP (mp-20351) <1 0 0> <0 1 0> 0.003 140.3
BN (mp-984) <1 0 0> <0 1 1> 0.003 194.4
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.004 76.8
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.004 160.3
CdWO4 (mp-19387) <1 1 1> <1 1 1> 0.004 260.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.004 192.2
AlN (mp-661) <1 0 0> <0 1 1> 0.004 111.1
LiAlO2 (mp-3427) <1 0 0> <0 1 1> 0.005 166.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.005 96.1
ZrO2 (mp-2858) <1 0 1> <0 1 1> 0.005 305.5
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.005 288.3
Mg (mp-153) <1 0 1> <1 0 0> 0.005 133.1
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.005 280.6
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.005 166.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.005 326.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
12 6 5 0 0 0
6 16 5 0 0 0
5 5 11 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
121.6 -28.9 -47 0 0 0
-28.9 84.7 -27.9 0 0 0
-47 -27.9 129.8 0 0 0
0 0 0 178.8 0 0
0 0 0 0 176.6 0
0 0 0 0 0 161.5
Shear Modulus GV
5 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
0.45
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PHF2 (mp-24064) 0.6758 0.116 3
BrO2F (mp-36262) 0.6665 0.000 3
SOF2 (mp-28257) 0.4139 0.000 3
SCl2O (mp-28406) 0.6651 0.000 3
RbSeO3 (mp-1078830) 0.6504 0.175 3
CsSO2F (mp-6368) 0.6407 0.000 4
PCl3 (mp-23230) 0.4421 0.000 2
PBr3 (mp-27257) 0.3298 0.000 2
H3N (mp-29145) 0.2930 0.000 2
H3N (mp-779689) 0.3548 0.022 2
NCl3 (mp-540572) 0.3976 0.000 2
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 N
Final Energy/Atom
-4.9426 eV
Corrected Energy
-79.0808 eV
-79.0808 eV = -79.0808 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)