material

H3N
ID:

mp-779689
DOI:

10.17188/1306454

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
-0.519 eV

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

Energy Above Hull / Atom
0.022 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
0.74 g/cm3

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

Decomposes To
H3N
Band Gap
3.734 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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
Crystal System
cubic

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]
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.000 197.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.000 197.4
Al (mp-134) <1 1 1> <1 1 1> 0.000 197.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.000 114.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.000 161.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.000 197.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.000 227.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.000 256.4
BN (mp-984) <0 0 1> <1 1 1> 0.000 49.3
InP (mp-20351) <1 0 0> <1 0 0> 0.000 142.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.001 345.4
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.001 345.4
SiC (mp-11714) <1 0 0> <1 1 0> 0.001 282.0
InAs (mp-20305) <1 1 0> <1 1 0> 0.001 161.2
InAs (mp-20305) <1 1 1> <1 1 1> 0.001 197.4
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.001 114.0
SiC (mp-7631) <0 0 1> <1 0 0> 0.001 199.4
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.001 227.9
SiC (mp-11714) <0 0 1> <1 0 0> 0.001 199.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.001 161.2
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.002 197.4
Ni (mp-23) <1 1 1> <1 1 1> 0.002 148.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.002 120.9
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.002 197.4
Mg (mp-153) <0 0 1> <1 1 1> 0.002 345.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.002 256.4
TePb (mp-19717) <1 1 0> <1 1 0> 0.002 120.9
C (mp-66) <1 0 0> <1 0 0> 0.002 114.0
C (mp-66) <1 1 0> <1 1 0> 0.003 161.2
C (mp-66) <1 1 1> <1 1 1> 0.003 197.4
CdS (mp-672) <0 0 1> <1 1 1> 0.003 197.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.003 80.6
SiC (mp-7631) <1 1 0> <1 1 0> 0.003 80.6
SiC (mp-11714) <1 1 0> <1 1 0> 0.003 161.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.003 256.4
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.004 313.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.004 142.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.004 142.4
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.005 241.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.005 148.0
Mg (mp-153) <1 0 1> <1 1 0> 0.005 282.0
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.005 345.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.005 256.4
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.006 161.2
GaSe (mp-1943) <0 0 1> <1 0 0> 0.006 199.4
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.007 40.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.008 161.2
CdSe (mp-2691) <1 1 1> <1 1 1> 0.008 197.4
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.008 142.4
AlN (mp-661) <1 1 1> <1 1 0> 0.008 282.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
14 6 6 0 0 0
6 14 6 0 0 0
6 6 14 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
95.2 -27.7 -27.7 0 0 0
-27.7 95.2 -27.7 0 0 0
-27.7 -27.7 95.2 0 0 0
0 0 0 184.1 0 0
0 0 0 0 184.1 0
0 0 0 0 0 184.1
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
0.10
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BrO2F (mp-36262) 0.6968 0.000 3
SOF2 (mp-28257) 0.4923 0.000 3
SCl2O (mp-28406) 0.6902 0.000 3
PCl3 (mp-23230) 0.5346 0.000 2
PBr3 (mp-27257) 0.4130 0.000 2
H3N (mp-29145) 0.2587 0.000 2
H3N (mp-643432) 0.3548 0.017 2
NCl3 (mp-540572) 0.5322 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
-4.9372 eV
Corrected Energy
-78.9958 eV
-78.9958 eV = -78.9958 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)