material

Na

ID:

mp-127

DOI:

10.17188/1189129


Tags: Sodium - LT Sodium

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
Na
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
Im3m [229]
Hall
-I 4 2 3
Point Group
m3m
Crystal System
cubic

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]
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.000 91.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.000 88.0
BN (mp-984) <0 0 1> <1 1 1> 0.000 213.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.000 121.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.000 88.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 88.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.001 158.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.001 223.9
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.001 158.3
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.001 228.7
KCl (mp-23193) <1 1 1> <1 1 1> 0.002 213.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.002 263.9
NaCl (mp-22862) <1 1 0> <1 1 0> 0.002 273.7
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.002 149.3
Te2W (mp-22693) <1 1 0> <1 1 0> 0.002 223.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.002 316.7
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.003 223.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.003 316.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.003 228.7
CdS (mp-672) <0 0 1> <1 0 0> 0.003 123.2
InP (mp-20351) <1 0 0> <1 0 0> 0.006 35.2
InP (mp-20351) <1 1 0> <1 1 0> 0.007 49.8
Cu (mp-30) <1 1 0> <1 1 0> 0.008 74.6
Cu (mp-30) <1 1 1> <1 1 1> 0.009 91.4
Ni (mp-23) <1 0 0> <1 0 0> 0.010 158.3
AlN (mp-661) <1 1 1> <1 1 0> 0.010 199.1
Au (mp-81) <1 0 0> <1 0 0> 0.011 17.6
CdS (mp-672) <1 0 1> <1 0 0> 0.011 193.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.012 223.9
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.012 199.1
Au (mp-81) <1 1 0> <1 1 0> 0.013 24.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.014 123.2
Au (mp-81) <1 1 1> <1 1 1> 0.014 30.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.014 88.0
GaTe (mp-542812) <1 0 1> <1 1 0> 0.014 99.5
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.016 213.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.016 223.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.016 316.7
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.017 281.5
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.017 99.5
C (mp-48) <0 0 1> <1 0 0> 0.017 52.8
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.019 213.3
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.019 124.4
GaTe (mp-542812) <1 0 0> <1 1 0> 0.020 223.9
ZnO (mp-2133) <1 1 1> <1 0 0> 0.021 281.5
SiC (mp-8062) <1 1 1> <1 0 0> 0.023 263.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.023 88.0
Ag (mp-124) <1 0 0> <1 0 0> 0.024 17.6
Mg (mp-153) <0 0 1> <1 1 0> 0.024 174.2
C (mp-48) <1 0 1> <1 1 0> 0.024 323.5
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(100) 0.22, 0.01 0.20
(110) 0.22, 0.01 0.35
(320) 0.22, 0.01 0.23
(210) 0.23, 0.01 0.03
(310) 0.23, 0.01 0.00
(331) 0.24, 0.01 0.01
(321) 0.24, 0.01 0.11
(311) 0.24, 0.02 0.02
(221) 0.24, 0.02 0.04
(332) 0.25, 0.02 0.00
(111) 0.25, 0.02 0.00
(322) 0.25, 0.02 0.00
(211) 0.27, 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)
9 7 7 -0 0 0
7 9 7 -0 -0 0
7 7 9 -0 0 0
-0 -0 -0 7 0 -0
0 -0 0 0 7 -0
0 0 0 -0 -0 7
Compliance Tensor Sij (10-12Pa-1)
344.5 -150.1 -150.1 0 0 0
-150.1 344.5 -150.1 0 0 0
-150.1 -150.1 344.5 0 0 0
0 0 0 152.6 0 0
0 0 0 0 152.6 0
0 0 0 0 0 152.6
Shear Modulus GV
4 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
5.56
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
44
U Values
--
Pseudopotentials
VASP PAW: Na_pv
Final Energy/Atom
-1.3125 eV
Corrected Energy
-1.3125 eV
-1.3125 eV = -1.3125 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53753
  • 644903
  • 44757
  • 644901

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)