material

H3N
ID:

mp-779689
DOI:

10.17188/1306454

Tags: Trideuterioammonia - I Trideuterioammonia Ammonia High pressure experimental phase

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
NM
Formation Energy / Atom
-0.521 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
3.747 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

Electronic Structure

Topological data for ICSD ID 29321 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.01201 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.01201 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.01201
Piezoelectric Modulus ‖eij‖max
0.01201 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
1.97 0.00 0.00
0.00 1.97 0.00
0.00 0.00 1.97
Dielectric Tensor εij (total)
3.26 0.00 0.00
0.00 3.26 0.00
0.00 0.00 3.26
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
1.97
Polycrystalline dielectric constant εpoly
(total)
3.26
Refractive Index n
1.40
Potentially ferroelectric?
Unknown

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
-4.9391 eV
Corrected Energy
-80.4702 eV
Uncorrected energy = -79.0262 eV Composition-based energy adjustment (-0.361 eV/atom x 4.0 atoms) = -1.4440 eV Corrected energy = -80.4702 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 638341
  • 29321
  • 49699
  • 49697
  • 34244
  • 300149
  • 40483
  • 84461
  • 49698
Submitted by
User remarks:
  • Ammonia

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)