material

Na

ID:

mp-10172

DOI:

10.17188/1186701


Tags: Sodium - LT

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
0.000 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
1.03 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%)

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]
AlN (mp-661) <0 0 1> <0 0 1> 0.000 110.2
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.001 158.0
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.002 306.0
Ni (mp-23) <1 1 1> <0 0 1> 0.003 85.7
BN (mp-984) <0 0 1> <0 0 1> 0.003 49.0
C (mp-48) <0 0 1> <0 0 1> 0.003 36.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.004 159.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.004 195.8
Cu (mp-30) <1 1 0> <1 0 1> 0.004 129.4
C (mp-48) <1 1 0> <1 0 1> 0.005 232.9
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.005 250.8
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.005 159.1
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.008 195.8
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.008 257.0
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.009 159.6
LiF (mp-1138) <1 1 0> <1 1 1> 0.012 165.4
GaP (mp-2490) <1 1 1> <0 0 1> 0.012 159.1
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.012 134.6
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.013 276.4
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.013 257.0
C (mp-48) <1 0 0> <0 0 1> 0.013 232.6
Ge (mp-32) <1 1 1> <0 0 1> 0.014 232.6
Al (mp-134) <1 1 1> <0 0 1> 0.014 85.7
CdS (mp-672) <1 0 0> <1 0 1> 0.014 232.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.015 85.7
Ni (mp-23) <1 1 0> <1 1 0> 0.016 158.0
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.019 158.0
NaCl (mp-22862) <1 1 0> <0 0 1> 0.020 183.6
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.021 248.1
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.023 183.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.023 195.8
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.024 310.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.024 182.4
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.026 49.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.026 85.7
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.026 362.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.027 232.6
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.027 195.8
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.027 183.6
TiO2 (mp-390) <1 0 0> <1 0 0> 0.028 182.4
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.028 182.4
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.029 250.8
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.030 342.0
GaN (mp-804) <1 0 0> <0 0 1> 0.032 134.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.035 232.6
C (mp-48) <1 0 1> <1 0 0> 0.035 182.4
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.037 181.1
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.037 273.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.037 97.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.038 232.6
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(1010) 0.21, 0.01 0.29
(0001) 0.21, 0.01 0.16
(1011) 0.22, 0.01 0.36
(2130) 0.23, 0.01 0.01
(2112) 0.23, 0.01 0.08
(1120) 0.23, 0.01 0.01
(2132) 0.24, 0.01 0.03
(1012) 0.24, 0.01 0.07
(2131) 0.24, 0.01 0.00
(2021) 0.24, 0.02 0.00
(2241) 0.24, 0.02 0.00
(1121) 0.25, 0.02 0.00

Average (area-fraction-weighted) surface energy:
     γ = 0.22, 0.01

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
14 7 5 0 0 0
7 14 5 0 0 0
5 5 18 0 0 0
0 0 0 3 0 0
0 0 0 0 3 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
105.8 -51.8 -13.9 0 0 0
-51.8 105.8 -13.9 0 0 0
-13.9 -13.9 62.3 0 0 0
0 0 0 337.9 0 0
0 0 0 0 337.9 0
0 0 0 0 0 315.2
Shear Modulus GV
4 GPa
Bulk Modulus KV
9 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
9 GPa
Elastic Anisotropy
0.47
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Na_pv
Final Energy/Atom
-1.3128 eV
Corrected Energy
-2.6257 eV
-2.6257 eV = -2.6257 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 44758

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)