material

Na2ZnS2

ID:

mp-1024067

DOI:

10.17188/1355017


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
NM
Formation Energy / Atom
-1.254 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
2.66 g/cm3

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

Decomposes To
Stable
Band Gap
2.305 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.003 127.8
MoS2 (mp-1434) <1 1 0> <1 0 -1> 0.005 234.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.013 341.2
Mg (mp-153) <1 0 0> <0 1 1> 0.018 315.3
BN (mp-984) <0 0 1> <0 1 0> 0.020 185.8
Mg (mp-153) <1 1 1> <1 1 -1> 0.028 299.3
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.029 243.7
SiC (mp-7631) <0 0 1> <1 1 0> 0.031 267.0
SiC (mp-11714) <0 0 1> <1 1 0> 0.033 267.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.035 319.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.035 319.4
Mg (mp-153) <1 0 1> <0 0 1> 0.036 341.2
GaN (mp-804) <1 1 1> <0 0 1> 0.043 243.7
Mg (mp-153) <0 0 1> <1 0 0> 0.048 319.4
Te2W (mp-22693) <0 1 1> <1 0 -1> 0.048 234.7
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.051 146.2
BaTiO3 (mp-5986) <1 0 0> <0 1 1> 0.059 236.4
GaN (mp-804) <1 1 0> <1 0 -1> 0.059 234.7
Mg (mp-153) <1 1 0> <1 0 -1> 0.060 234.7
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.061 243.7
GaN (mp-804) <0 0 1> <1 0 0> 0.064 319.4
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.065 243.7
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.069 247.8
CdS (mp-672) <1 0 0> <0 0 1> 0.069 146.2
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.070 206.2
TiO2 (mp-2657) <1 1 1> <0 1 1> 0.077 315.3
Ge (mp-32) <1 1 1> <0 0 1> 0.079 292.4
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.080 247.8
Ga2O3 (mp-886) <1 0 0> <1 0 -1> 0.081 312.9
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.090 191.7
BN (mp-984) <1 0 0> <1 1 0> 0.090 267.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.094 195.0
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.096 191.7
Cu (mp-30) <1 1 1> <0 1 0> 0.099 247.8
CdS (mp-672) <1 1 1> <1 0 0> 0.100 255.6
PbSe (mp-2201) <1 0 0> <0 0 1> 0.101 195.0
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.101 127.8
C (mp-48) <1 0 0> <0 1 0> 0.102 247.8
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.102 309.7
ZrO2 (mp-2858) <1 1 -1> <0 1 1> 0.106 315.3
Al2O3 (mp-1143) <1 0 0> <0 1 1> 0.107 315.3
Au (mp-81) <1 1 0> <1 0 1> 0.108 247.3
AlN (mp-661) <1 0 1> <0 1 1> 0.110 236.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.110 195.0
C (mp-66) <1 1 0> <0 0 1> 0.118 146.2
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.119 195.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.120 195.0
Ni (mp-23) <1 0 0> <0 0 1> 0.121 48.7
Te2W (mp-22693) <0 1 0> <1 0 0> 0.121 319.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.121 292.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
34 24 23 0 -1 0
24 57 23 0 -2 0
23 23 53 0 -3 0
0 0 0 19 0 -3
-1 -2 -3 0 13 0
0 0 0 -3 0 18
Compliance Tensor Sij (10-12Pa-1)
51.0 -14.8 -15.9 0 -3.3 0
-14.8 26.0 -4.9 0 1.9 0
-15.9 -4.9 28.4 0 5.3 0
0 0 0 53.1 0 9.5
-3.3 1.9 5.3 0 75.7 0
0 0 0 9.5 0 56.8
Shear Modulus GV
15 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
29 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
30 GPa
Elastic Anisotropy
0.70
Poisson's Ratio
0.30

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.35 0.00 0.14
0.00 4.53 0.00
0.14 0.00 4.39
Dielectric Tensor εij (total)
12.82 0.00 2.20
0.00 10.03 0.00
2.20 0.00 10.13
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.42
Polycrystalline dielectric constant εpoly
(total)
10.99
Refractive Index n
2.10
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Pr2S2O (mp-753879) 0.5302 0.007 3
Na2ZnSe2 (mp-1024052) 0.1155 0.000 3
Na3FeS3 (mp-608662) 0.5284 0.125 3
Na2ZnO2 (mp-29488) 0.5026 0.000 3
Sm2S2O (mp-8993) 0.5324 0.007 3
RbSmGeSe4 (mp-567873) 0.5745 0.000 4
CaBiClO2 (mp-553025) 0.4007 0.000 4
LiCaAlN2 (mp-1020031) 0.5859 0.000 4
KSmGeSe4 (mp-11634) 0.6026 0.000 4
KPrGeSe4 (mp-12012) 0.6380 0.000 4
Mg3Si4 (mp-1075152) 0.7026 0.150 2
ReN2 (mp-1077354) 0.6153 0.025 2
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
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Na_pv Zn S
Final Energy/Atom
-3.4202 eV
Corrected Energy
-73.7119 eV
-73.7119 eV = -68.4043 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)

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)