material

BH6N

ID:

mp-35082

DOI:

10.17188/1206935


Tags: Ammonia borane Amino - borane (1/1) - LT Ammonia borane - orthorhombic Amineborane High pressure experimental phase Aminoborane Boraneammine

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
-0.443 eV

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

Energy Above Hull / Atom
0.000 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
0.76 g/cm3

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

Decomposes To
Stable
Band Gap
6.066 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
Pmn21 [31]
Hall
P 2ac 2
Point Group
mm2
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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 76.2
GaAs (mp-2534) <1 0 0> <0 0 1> 132.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 105.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 132.4
Ge (mp-32) <1 0 0> <0 0 1> 132.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 238.2
Au (mp-81) <1 1 1> <1 0 1> 151.1
Si (mp-149) <1 0 0> <0 0 1> 238.2
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 340.1
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 211.8
InP (mp-20351) <1 1 0> <1 0 1> 151.1
Ag (mp-124) <1 1 1> <1 0 1> 151.1
Si (mp-149) <1 1 0> <1 0 1> 340.1
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 151.1
GaP (mp-2490) <1 1 0> <1 0 1> 340.1
CeO2 (mp-20194) <1 1 0> <1 0 1> 340.1
LiF (mp-1138) <1 0 0> <0 0 1> 132.4
BN (mp-984) <1 1 1> <1 0 1> 340.1
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 324.9
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 1> 151.1
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 132.4
PbS (mp-21276) <1 1 0> <1 0 1> 151.1
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 188.9
CaF2 (mp-2741) <1 1 0> <1 0 1> 340.1
CdS (mp-672) <1 1 0> <1 0 1> 151.1
InP (mp-20351) <1 1 1> <1 1 1> 185.6
CaCO3 (mp-3953) <1 0 0> <1 0 1> 264.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 132.4
MgO (mp-1265) <1 0 0> <0 0 1> 238.2
YVO4 (mp-19133) <1 1 0> <1 0 0> 323.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> 139.2
Cu (mp-30) <1 0 0> <0 0 1> 26.5
CdS (mp-672) <0 0 1> <1 1 1> 46.4
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 226.7
YVO4 (mp-19133) <0 0 1> <0 0 1> 52.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 185.6
ZrO2 (mp-2858) <0 1 0> <1 0 1> 302.3
YVO4 (mp-19133) <1 0 1> <0 0 1> 211.8
Cu (mp-30) <1 1 1> <1 0 0> 134.8
Al (mp-134) <1 0 0> <0 0 1> 132.4
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 0> 161.8
PbS (mp-21276) <1 1 1> <1 1 1> 185.6
Mg (mp-153) <0 0 1> <1 1 1> 139.2
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 324.9
MgO (mp-1265) <1 1 0> <1 0 1> 75.6
ZrO2 (mp-2858) <1 0 0> <1 0 1> 113.4
BN (mp-984) <1 0 1> <1 0 0> 80.9
LiF (mp-1138) <1 1 0> <1 0 0> 215.7
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 113.4
BaF2 (mp-1029) <1 1 0> <1 0 1> 113.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
13 5 8 0 0 0
5 5 5 0 0 0
8 5 9 0 0 0
0 0 0 4 0 0
0 0 0 0 -1 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
212.1 -116.1 -125.6 0 0 0
-116.1 574.2 -199.4 0 0 0
-125.6 -199.4 321.1 0 0 0
0 0 0 248.7 0 0
0 0 0 0 -691.3 0
0 0 0 0 0 153
Shear Modulus GV
2 GPa
Bulk Modulus KV
7 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
6 GPa
Elastic Anisotropy
-0.23
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Si(H3C)4 (mp-978526) 0.3688 0.039 3
CIF3 (mp-556845) 0.4457 0.164 3
BH6N (mp-675418) 0.4133 0.011 3
PCF3 (mp-556383) 0.4383 0.600 3
Si3PH9 (mp-28842) 0.4273 0.000 3
BPH9C2 (mp-758984) 0.4586 0.072 4
H10C3IN (mp-567221) 0.4860 0.091 4
BH3NF4 (mp-697120) 0.4775 0.047 4
SiH9C4F3 (mp-23750) 0.4657 0.298 4
H6CNCl (mp-1096989) 0.4119 0.065 4
H34C19 (mp-866659) 0.5991 0.059 2
H34C19 (mp-30168) 0.6101 0.056 2
VCl4 (mp-570763) 0.7124 0.000 2
RbCS(OF)3 (mp-6858) 0.5790 0.110 5
HgH3CSO3 (mp-738615) 0.5237 0.229 5
H12C4INO3 (mp-554527) 0.5658 0.381 5
H3CSClO (mp-644221) 0.5525 0.245 5
LiAlH16(CN)4 (mp-698470) 0.5692 0.117 5
BH11C4NClF4 (mp-559235) 0.6751 0.114 6
BH11C4BrNF4 (mp-554318) 0.6291 0.111 6
H3CSN(ClO)2 (mp-558736) 0.4982 0.455 6
CdSi3PH27C9Br2 (mp-604998) 0.6039 0.018 6
AlSiH9C3Cl2O (mp-24308) 0.6771 0.000 6
SiPH18C6INCl (mp-738707) 0.7168 0.082 7
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: B H N
Final Energy/Atom
-4.7012 eV
Corrected Energy
-75.2196 eV
-75.2196 eV = -75.2196 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 180547
  • 182301
  • 182300
  • 300211
  • 159678
  • 181932
  • 187303
  • 161309
User remarks:
  • High pressure experimental phase
  • Ammonia borane

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)