material

H3N

ID:

mp-643432

DOI:

10.17188/1280314


Tags: Trideuterioammonia - IV

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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
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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ICSD IDs
  • 83234

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)