material

Ba3SbN

ID:

mp-12814

DOI:

10.17188/1189212


Tags: Barium nitride antimonide (3/1/1)

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
-0.891 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
5.29 g/cm3

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

Decomposes To
Stable
Band Gap
0.708 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]
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.000 152.7
BN (mp-984) <0 0 1> <0 0 1> 0.002 152.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.007 152.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.007 152.7
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.013 207.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.020 203.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.020 203.6
ZnO (mp-2133) <1 0 1> <1 0 1> 0.022 217.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.026 50.9
Te2W (mp-22693) <1 0 0> <1 0 1> 0.036 290.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.039 203.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.040 50.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.043 203.6
AlN (mp-661) <1 0 1> <0 0 1> 0.054 305.5
BN (mp-984) <1 0 0> <1 0 0> 0.063 155.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.065 203.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.066 152.7
CdS (mp-672) <1 0 1> <1 0 1> 0.075 290.5
Cu (mp-30) <1 1 0> <1 0 0> 0.076 259.0
C (mp-66) <1 1 1> <0 0 1> 0.078 152.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.086 203.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.092 207.2
SiC (mp-11714) <0 0 1> <1 0 0> 0.092 207.2
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.093 155.4
PbS (mp-21276) <1 0 0> <1 1 0> 0.094 179.4
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.098 207.2
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.107 269.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.109 50.9
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.112 269.1
Si (mp-149) <1 1 1> <0 0 1> 0.115 50.9
C (mp-48) <0 0 1> <1 0 0> 0.125 207.2
LaF3 (mp-905) <1 0 1> <1 0 0> 0.128 207.2
InP (mp-20351) <1 0 0> <1 1 0> 0.156 179.4
BN (mp-984) <1 1 0> <0 0 1> 0.165 101.8
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.165 179.4
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.168 269.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.177 259.0
CdS (mp-672) <0 0 1> <0 0 1> 0.179 203.6
GaN (mp-804) <1 1 1> <1 0 0> 0.186 155.4
C (mp-66) <1 0 0> <1 0 1> 0.190 290.5
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.190 259.0
Ni (mp-23) <1 1 1> <0 0 1> 0.201 152.7
CdS (mp-672) <1 0 0> <1 0 0> 0.204 259.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.217 203.6
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.232 290.5
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.235 89.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.237 203.6
InSb (mp-20012) <1 0 0> <1 1 0> 0.259 89.7
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.259 259.0
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.261 103.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
57 13 7 0 0 0
13 57 7 0 0 0
7 7 74 0 0 0
0 0 0 3 0 0
0 0 0 0 3 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
18.7 -4.2 -1.4 0 0 0
-4.2 18.7 -1.4 0 0 0
-1.4 -1.4 13.8 0 0 0
0 0 0 357 0 0
0 0 0 0 357 0
0 0 0 0 0 45.6
Shear Modulus GV
16 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
27 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
27 GPa
Elastic Anisotropy
8.57
Poisson's Ratio
0.32

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
11.20 0.00 0.00
0.00 11.20 0.00
0.00 0.00 10.69
Dielectric Tensor εij (total)
32.44 -0.00 0.00
-0.00 32.44 0.00
0.00 0.00 60.54
Polycrystalline dielectric constant εpoly
(electronic contribution)
11.03
Polycrystalline dielectric constant εpoly
(total)
41.81
Refractive Index n
3.32
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: N Sb Ba_sv
Final Energy/Atom
-4.4628 eV
Corrected Energy
-44.6278 eV
-44.6278 eV = -44.6278 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 152054

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)