material

Ba3NaN

ID:

mp-8868

DOI:

10.17188/1312777


Tags: Sodium barium nitride (1/3/1) High pressure experimental phase

Material Details

Final Magnetic Moment
0.001 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
-0.344 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 ↑ ↓

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%)

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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs2Lu7CCl18 (mp-569387) 0.7245 0.000 4
Cs2LiGaF6 (mp-6654) 0.3143 0.000 4
Ba3LiN (mp-13288) 0.1100 0.021 3
CsNiCl3 (mp-22950) 0.1793 0.000 3
CsNiF3 (mp-557772) 0.1392 0.000 3
BaNiO3 (mp-19138) 0.1296 0.000 3
BaCoO3 (mp-18965) 0.1407 0.000 3
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: 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
Submitted by
User remarks:
  • Sodium barium nitride (1/3/1)
  • High pressure experimental phase

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)