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
  • 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]
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:
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)
95.1 -27.7 -27.7 0 0 0
-27.7 95.1 -27.7 0 0 0
-27.7 -27.7 95.1 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
4
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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User remarks:
  • supplementary compounds from MIT matgen database

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)