material

Ba(NO2)2

ID:

mp-27897

DOI:

10.17188/1202059


Tags: Barium dinitrate(III)

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
-1.598 eV

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

Energy Above Hull / Atom
0.031 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
3.33 g/cm3

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

Decomposes To
Ba(NO3)2 + BaO + N2
Band Gap
2.360 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

Electronic Structure

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]
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.002 85.5
Mg (mp-153) <1 0 0> <0 1 0> 0.005 116.8
BN (mp-984) <1 1 1> <1 0 1> 0.007 171.0
ZnO (mp-2133) <1 0 0> <0 1 0> 0.012 175.2
GaP (mp-2490) <1 1 0> <1 0 1> 0.013 85.5
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.014 216.1
GaSe (mp-1943) <0 0 1> <1 0 0> 0.014 265.2
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.015 256.6
C (mp-48) <1 1 0> <1 0 0> 0.015 66.3
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.015 108.0
GaN (mp-804) <1 0 1> <1 1 0> 0.017 265.1
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.018 331.5
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.020 85.5
GaN (mp-804) <1 0 0> <0 1 0> 0.020 116.8
AlN (mp-661) <1 0 1> <1 0 0> 0.021 265.2
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 0.021 292.0
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.022 233.6
Al (mp-134) <1 1 0> <1 0 1> 0.023 256.6
Si (mp-149) <1 1 0> <1 0 1> 0.023 85.5
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.023 216.1
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.025 85.5
InP (mp-20351) <1 1 0> <1 0 0> 0.027 198.9
GaN (mp-804) <1 1 0> <1 0 0> 0.029 265.2
MgO (mp-1265) <1 0 0> <0 1 0> 0.032 292.0
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.033 256.6
Au (mp-81) <1 0 0> <0 1 0> 0.033 175.2
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.034 270.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.035 216.1
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.036 216.1
Te2W (mp-22693) <0 1 1> <1 1 0> 0.036 176.7
Au (mp-81) <1 1 0> <1 0 0> 0.037 198.9
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.037 256.6
BN (mp-984) <1 0 0> <0 0 1> 0.039 216.1
CdS (mp-672) <1 0 0> <0 1 0> 0.039 58.4
LiF (mp-1138) <1 1 0> <0 1 1> 0.044 238.7
CdS (mp-672) <1 0 1> <1 1 0> 0.044 265.1
Te2W (mp-22693) <0 0 1> <0 1 0> 0.048 175.2
Ag (mp-124) <1 0 0> <0 1 0> 0.048 175.2
SiC (mp-11714) <1 1 0> <1 0 0> 0.050 331.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.051 216.1
TiO2 (mp-390) <1 0 0> <1 0 0> 0.051 331.5
KCl (mp-23193) <1 1 0> <1 0 1> 0.052 171.0
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.053 256.6
PbS (mp-21276) <1 0 0> <0 1 0> 0.054 292.0
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.056 265.2
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.058 270.1
Ag (mp-124) <1 1 0> <1 0 0> 0.058 198.9
Ni (mp-23) <1 0 0> <0 0 1> 0.061 270.1
GaTe (mp-542812) <1 0 1> <1 0 0> 0.062 198.9
C (mp-48) <1 1 1> <1 1 0> 0.062 265.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
35 21 22 0 0 0
21 43 26 0 0 0
22 26 53 0 0 0
0 0 0 13 0 0
0 0 0 0 15 0
0 0 0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
44.4 -14.3 -11.5 0 0 0
-14.3 37 -12.1 0 0 0
-11.5 -12.1 29.6 0 0 0
0 0 0 78.5 0 0
0 0 0 0 64.9 0
0 0 0 0 0 72.5
Shear Modulus GV
13 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
28 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.31

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.02445 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.03762 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.04749
Piezoelectric Modulus ‖eijmax
0.04749 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.52 0.00 0.00
0.00 2.64 0.00
0.00 0.00 2.78
Dielectric Tensor εij (total)
6.24 0.00 0.00
0.00 6.84 0.00
0.00 0.00 8.24
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.65
Polycrystalline dielectric constant εpoly
(total)
7.11
Refractive Index n
1.63
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TlNO2 (mp-676400) 0.5527 0.074 3
RbNO2 (mp-752580) 0.6290 0.000 3
BaSO2 (mp-696582) 0.5704 0.429 3
CsNO2 (mp-3288) 0.6657 0.000 3
TlNO2 (mp-4453) 0.6306 0.058 3
Ba2Tl(NO2)5 (mp-642318) 0.5976 0.220 4
SO2 (mp-27726) 0.6391 0.000 2
SCl (mp-28096) 0.5624 0.000 2
SBr (mp-28099) 0.7206 0.000 2
O2 (mp-560602) 0.5911 0.408 1
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: Ba_sv N O
Final Energy/Atom
-6.5601 eV
Corrected Energy
-194.9199 eV
-194.9199 eV = -183.6833 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 29510
Submitted by
User remarks:
  • Barium dinitrate(III)

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)