material

Na3BN2

ID:

mp-28630

DOI:

10.17188/1202719


Tags: Trisodium dinitridoborate

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
Unknown
Formation Energy / Atom
-0.639 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
2.12 g/cm3

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

Decomposes To
Stable
Band Gap
1.648 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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]
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.001 45.8
DyScO3 (mp-31120) <1 1 0> <1 0 -1> 0.002 63.1
BN (mp-984) <1 0 1> <1 0 1> 0.004 181.1
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.007 320.9
BaF2 (mp-1029) <1 0 0> <1 0 -1> 0.007 315.7
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.009 45.8
TbScO3 (mp-31119) <1 1 0> <1 0 -1> 0.012 63.1
LiGaO2 (mp-5854) <0 0 1> <0 1 1> 0.013 249.6
Al (mp-134) <1 0 0> <0 1 0> 0.018 211.7
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.018 211.7
LiF (mp-1138) <1 1 1> <0 0 1> 0.018 229.2
NaCl (mp-22862) <1 1 0> <0 0 1> 0.022 45.8
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.022 45.8
TePb (mp-19717) <1 1 0> <1 0 1> 0.024 181.1
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.030 296.4
Al (mp-134) <1 1 0> <0 0 1> 0.030 45.8
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.031 320.9
ZnO (mp-2133) <1 1 0> <0 0 1> 0.032 91.7
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.036 169.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.036 320.9
LiTaO3 (mp-3666) <0 0 1> <1 1 -1> 0.036 304.1
InP (mp-20351) <1 0 0> <1 0 -1> 0.039 315.7
C (mp-66) <1 0 0> <1 0 -1> 0.040 63.1
YAlO3 (mp-3792) <0 0 1> <1 0 -1> 0.040 252.5
LaF3 (mp-905) <1 0 0> <0 1 0> 0.041 211.7
SiC (mp-8062) <1 0 0> <1 0 -1> 0.041 252.5
CdS (mp-672) <1 0 1> <0 0 1> 0.043 229.2
SrTiO3 (mp-4651) <1 1 0> <1 0 -1> 0.044 63.1
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.045 45.8
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.047 229.2
Al (mp-134) <1 1 1> <0 0 1> 0.047 229.2
SiC (mp-8062) <1 1 1> <0 1 0> 0.048 296.4
ZnO (mp-2133) <1 1 1> <0 0 1> 0.048 320.9
LiNbO3 (mp-3731) <0 0 1> <1 1 -1> 0.054 304.1
BaTiO3 (mp-5986) <0 0 1> <1 0 -1> 0.057 63.1
CaF2 (mp-2741) <1 1 0> <1 1 -1> 0.058 304.1
ZnO (mp-2133) <1 0 0> <0 1 0> 0.060 211.7
CdS (mp-672) <1 1 1> <0 1 0> 0.060 211.7
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.063 183.3
TbScO3 (mp-31119) <1 0 1> <0 1 0> 0.064 169.4
GdScO3 (mp-5690) <1 1 0> <1 0 -1> 0.064 63.1
CdS (mp-672) <1 0 0> <1 1 -1> 0.064 228.1
ZrO2 (mp-2858) <0 0 1> <1 0 -1> 0.067 252.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.069 45.8
TiO2 (mp-390) <1 0 0> <0 1 0> 0.069 338.8
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.070 169.4
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.072 229.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.072 299.9
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.072 299.9
PbSe (mp-2201) <1 0 0> <1 0 -1> 0.072 315.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
80 28 27 0 6 0
28 68 41 0 -3 0
27 41 81 0 -9 0
0 0 0 33 0 -4
6 -3 -9 0 21 0
0 0 0 -4 0 26
Compliance Tensor Sij (10-12Pa-1)
15.9 -4.5 -3.7 0 -6.7 0
-4.5 22.7 -10 0 0.1 0
-3.7 -10 19.5 0 8 0
0 0 0 31.4 0 5.1
-6.7 0.1 8 0 52.3 0
0 0 0 5.1 0 39.6
Shear Modulus GV
25 GPa
Bulk Modulus KV
47 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
47 GPa
Elastic Anisotropy
0.59
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: B N Na_pv
Final Energy/Atom
-5.0597 eV
Corrected Energy
-121.4322 eV
-121.4322 eV = -121.4322 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 68619

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)