material

Na3Bi

ID:

mp-27838

DOI:

10.17188/1202016


Tags: Sodium bismuthide (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
-0.382 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
3.63 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
  • 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]
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.000 182.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.000 182.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.001 182.4
BN (mp-984) <0 0 1> <0 0 1> 0.003 104.2
C (mp-66) <1 1 0> <1 1 1> 0.006 289.0
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.007 238.2
Mg (mp-153) <1 1 0> <0 0 1> 0.008 260.5
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.011 208.4
Si (mp-149) <1 0 0> <0 0 1> 0.012 208.4
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.013 182.4
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.015 156.3
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.016 178.6
WS2 (mp-224) <1 0 1> <1 0 0> 0.017 321.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.021 234.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.024 234.5
GaTe (mp-542812) <1 0 0> <1 0 1> 0.024 178.6
Mg (mp-153) <0 0 1> <0 0 1> 0.029 26.1
WS2 (mp-224) <1 1 1> <0 0 1> 0.029 78.2
InP (mp-20351) <1 1 1> <0 0 1> 0.030 182.4
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.031 156.3
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.033 53.5
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.035 52.1
WS2 (mp-224) <1 0 0> <1 0 0> 0.036 321.2
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.040 53.5
C (mp-48) <0 0 1> <1 0 1> 0.041 238.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.041 286.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.043 234.5
LaF3 (mp-905) <1 0 1> <1 0 0> 0.048 214.2
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.053 278.2
GaN (mp-804) <1 1 0> <0 0 1> 0.054 260.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.056 182.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.057 26.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.057 26.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.074 312.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.075 78.2
Al (mp-134) <1 1 1> <1 1 0> 0.077 278.2
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.078 208.4
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.078 208.4
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.079 156.3
Si (mp-149) <1 1 0> <0 0 1> 0.081 208.4
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.081 312.6
GaP (mp-2490) <1 0 0> <0 0 1> 0.089 208.4
Mg (mp-153) <1 0 1> <0 0 1> 0.091 286.6
Mg (mp-153) <1 1 1> <0 0 1> 0.092 208.4
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.093 53.5
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.094 312.6
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.094 267.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.098 321.2
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.099 312.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.099 130.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
36 13 4 0 0 0
13 36 4 0 0 0
4 4 40 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
32.5 -11.6 -2.2 0 0 0
-11.6 32.5 -2.2 0 0 0
-2.2 -2.2 25.4 0 0 0
0 0 0 143.7 0 0
0 0 0 0 143.7 0
0 0 0 0 0 88.1
Shear Modulus GV
11 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
0.72
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Na_pv Bi
Final Energy/Atom
-2.3371 eV
Corrected Energy
-18.6969 eV
-18.6969 eV = -18.6969 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 26881

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)