material

Ba3NaN

ID:

mp-8868

DOI:

10.17188/1312777


Tags: Sodium barium nitride (1/3/1)

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
-0.342 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
3.39 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaN (mp-804) <0 0 1> <0 0 1> 0.001 62.9
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.005 260.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.006 251.5
C (mp-48) <0 0 1> <0 0 1> 0.007 62.9
Al (mp-134) <1 1 0> <1 1 0> 0.007 206.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.008 206.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.009 251.5
PbS (mp-21276) <1 1 1> <0 0 1> 0.009 62.9
CdS (mp-672) <0 0 1> <1 0 1> 0.014 260.1
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.016 206.7
Te2W (mp-22693) <0 0 1> <1 0 0> 0.016 179.0
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.017 260.1
InP (mp-20351) <1 1 0> <0 0 1> 0.018 251.5
Ni (mp-23) <1 1 0> <1 1 0> 0.019 103.4
Cu (mp-30) <1 1 0> <1 1 1> 0.020 242.0
Al (mp-134) <1 1 1> <0 0 1> 0.023 251.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.028 242.0
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.028 260.1
Ni (mp-23) <1 0 0> <1 0 0> 0.032 298.4
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.037 238.7
SiC (mp-11714) <0 0 1> <1 0 0> 0.039 298.4
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.044 314.4
MgO (mp-1265) <1 1 0> <1 0 1> 0.044 260.1
GaN (mp-804) <1 0 0> <1 0 0> 0.046 119.4
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.050 298.4
PbS (mp-21276) <1 1 0> <0 0 1> 0.051 251.5
Ni (mp-23) <1 1 1> <0 0 1> 0.053 62.9
CdS (mp-672) <1 0 1> <1 0 1> 0.058 260.1
Cu (mp-30) <1 0 0> <0 0 1> 0.058 314.4
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.059 298.4
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.059 314.4
Au (mp-81) <1 0 0> <0 0 1> 0.064 314.4
Ag (mp-124) <1 0 0> <0 0 1> 0.074 314.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.075 188.6
BN (mp-984) <1 0 1> <1 0 1> 0.077 260.1
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.081 260.1
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.087 314.4
InP (mp-20351) <1 1 1> <0 0 1> 0.092 62.9
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.094 119.4
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.094 314.4
AlN (mp-661) <1 1 0> <1 1 1> 0.095 242.0
C (mp-48) <1 0 0> <1 0 1> 0.096 173.4
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.098 188.6
InAs (mp-20305) <1 0 0> <0 0 1> 0.099 188.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.101 179.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.105 188.6
LaF3 (mp-905) <1 0 0> <0 0 1> 0.105 314.4
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.107 298.4
InP (mp-20351) <1 0 0> <0 0 1> 0.114 314.4
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.114 188.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
16 10 2 0 0 0
10 16 2 0 0 0
2 2 44 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
102.2 -64.1 -1.8 0 0 0
-64.1 102.2 -1.8 0 0 0
-1.8 -1.8 23 0 0 0
0 0 0 1455.6 0 0
0 0 0 0 1455.6 0
0 0 0 0 0 332.6
Shear Modulus GV
5 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
11 GPa
Elastic Anisotropy
13.28
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: N Na_pv Ba_sv
Final Energy/Atom
-3.3516 eV
Corrected Energy
-33.5157 eV
-33.5157 eV = -33.5157 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 67497

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)