material

Na3Sn

ID:

mp-864742

DOI:

10.17188/1310116


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
Non-magnetic
Formation Energy / Atom
-0.143 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.029 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
2.73 g/cm3

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

Decomposes To
Na9Sn4 + Na15Sn4
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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 359.9
AlN (mp-661) <0 0 1> <0 0 1> 191.9
AlN (mp-661) <1 0 0> <1 0 0> 46.7
AlN (mp-661) <1 0 1> <0 0 1> 263.9
AlN (mp-661) <1 1 0> <1 0 1> 52.5
AlN (mp-661) <1 1 1> <1 0 1> 262.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 120.0
CeO2 (mp-20194) <1 1 0> <1 0 0> 326.6
GaAs (mp-2534) <1 0 0> <0 0 1> 311.9
GaAs (mp-2534) <1 1 1> <1 1 1> 280.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 191.9
GaN (mp-804) <0 0 1> <1 0 0> 186.6
GaN (mp-804) <1 0 0> <1 0 0> 280.0
GaN (mp-804) <1 0 1> <1 0 0> 326.6
GaN (mp-804) <1 1 0> <1 0 0> 326.6
GaN (mp-804) <1 1 1> <0 0 1> 120.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 168.0
SiO2 (mp-6930) <1 0 0> <1 0 0> 186.6
SiO2 (mp-6930) <1 0 1> <1 0 0> 140.0
KCl (mp-23193) <1 0 0> <0 0 1> 215.9
DyScO3 (mp-31120) <0 1 0> <1 0 1> 262.3
DyScO3 (mp-31120) <1 0 1> <1 0 0> 280.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 120.0
DyScO3 (mp-31120) <1 1 1> <1 0 1> 209.9
InAs (mp-20305) <1 0 0> <0 0 1> 191.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 311.9
ZnSe (mp-1190) <1 1 1> <1 1 1> 280.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 215.9
KTaO3 (mp-3614) <1 1 0> <1 0 1> 209.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 144.0
CdS (mp-672) <0 0 1> <0 0 1> 287.9
CdS (mp-672) <1 0 0> <0 0 1> 144.0
CdS (mp-672) <1 0 1> <0 0 1> 359.9
CdS (mp-672) <1 1 0> <1 1 0> 198.0
CdS (mp-672) <1 1 1> <0 0 1> 215.9
LiF (mp-1138) <1 0 0> <0 0 1> 215.9
LiF (mp-1138) <1 1 0> <1 0 1> 209.9
LiF (mp-1138) <1 1 1> <0 0 1> 144.0
Te2W (mp-22693) <0 0 1> <0 0 1> 215.9
Te2W (mp-22693) <0 1 0> <1 1 1> 210.6
Te2W (mp-22693) <0 1 1> <0 0 1> 287.9
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 262.3
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 210.6
CdTe (mp-406) <1 1 0> <1 0 0> 186.6
SiC (mp-7631) <0 0 1> <0 0 1> 191.9
MgO (mp-1265) <1 0 0> <1 0 0> 93.3
MgO (mp-1265) <1 1 1> <1 0 1> 262.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 191.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 140.0
TiO2 (mp-2657) <1 0 1> <0 0 1> 287.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
34 37 23 0 0 0
37 34 23 0 0 0
23 23 43 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
-157.4 179.1 -11.7 0 0 0
179.1 -157.4 -11.7 0 0 0
-11.7 -11.7 35.8 0 0 0
0 0 0 56.4 0 0
0 0 0 0 56.4 0
0 0 0 0 0 73.6
Shear Modulus GV
12 GPa
Bulk Modulus KV
31 GPa
Shear Modulus GR
-13 GPa
Bulk Modulus KR
31 GPa
Shear Modulus GVRH
-1 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
-9.59
Poisson's Ratio
0.51

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1081 0.003 3
CrCoPt2 (mp-570863) 0.0588 0.036 3
LiCa6Ge (mp-12609) 0.1078 0.194 3
GaFeNi2 (mp-1065359) 0.0668 0.074 3
GaCo2Ni (mp-1018060) 0.0925 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.1703 0.030 4
CrFeCoNi (mp-1012640) 0.3069 0.060 4
CrFeCoNi (mp-1096923) 0.3556 0.132 4
Co3Bi (mp-985280) 0.0071 0.430 2
ScAg4 (mp-30354) 0.0089 0.000 2
ZnNi3 (mp-971804) 0.0054 0.014 2
InPd3 (mp-510436) 0.0091 0.029 2
MnIr (mp-2728) 0.0036 0.000 2
Pr (mp-97) 0.0837 0.016 1
Ce (mp-567332) 0.0852 0.001 1
Sm (mp-21377) 0.0770 0.011 1
Ca (mp-45) 0.0659 0.000 1
Rb (mp-12628) 0.0754 0.006 1
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: Na_pv Sn_d
Final Energy/Atom
-2.1294 eV
Corrected Energy
-8.5177 eV
-8.5177 eV = -8.5177 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)