material

NaZnAs

ID:

mp-13097

DOI:

10.17188/1189382


Tags: Sodium zinc arsenide

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
-0.421 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
4.31 g/cm3

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

Decomposes To
Stable
Band Gap
0.364 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

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]
CdTe (mp-406) <1 0 0> <0 0 1> 0.000 87.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.000 87.9
Mg (mp-153) <1 0 1> <1 1 0> 0.001 169.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.001 158.2
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.002 137.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.003 87.9
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.003 158.2
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.005 210.0
AlN (mp-661) <1 1 1> <1 0 1> 0.007 312.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.008 228.5
C (mp-66) <1 0 0> <1 1 0> 0.009 127.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.009 137.8
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.012 316.4
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.015 228.5
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.015 316.4
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.021 263.7
Au (mp-81) <1 1 0> <0 0 1> 0.025 123.1
InP (mp-20351) <1 0 0> <0 0 1> 0.029 35.2
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.033 275.5
Au (mp-81) <1 0 0> <0 0 1> 0.036 17.6
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.036 139.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.037 369.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.041 87.9
Mg (mp-153) <0 0 1> <1 0 0> 0.042 210.0
GaN (mp-804) <1 1 1> <1 0 1> 0.044 278.1
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.045 278.1
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.050 173.8
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.052 210.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.052 210.0
CdS (mp-672) <1 0 1> <0 0 1> 0.055 193.4
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.055 91.8
Te2W (mp-22693) <1 0 0> <1 1 0> 0.056 296.9
GaN (mp-804) <1 0 1> <1 1 0> 0.059 169.7
LiTaO3 (mp-3666) <1 0 1> <1 1 1> 0.059 229.6
LiNbO3 (mp-3731) <1 0 1> <1 1 1> 0.060 229.6
Al (mp-134) <1 1 1> <1 0 1> 0.066 312.9
LaF3 (mp-905) <0 0 1> <1 0 0> 0.066 90.0
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.067 158.2
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.069 229.6
GaTe (mp-542812) <1 0 0> <1 0 0> 0.069 90.0
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.071 316.4
C (mp-48) <1 0 0> <0 0 1> 0.076 193.4
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.079 87.9
WS2 (mp-224) <1 1 1> <1 0 0> 0.080 240.0
Ag (mp-124) <1 0 0> <0 0 1> 0.080 17.6
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.082 270.0
GaN (mp-804) <1 0 0> <1 0 0> 0.082 150.0
BN (mp-984) <0 0 1> <1 0 0> 0.089 210.0
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.089 312.9
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.091 139.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
90 15 20 0 0 0
15 90 20 0 0 0
20 20 64 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
12.1 -1.3 -3.3 0 0 0
-1.3 12.1 -3.3 0 0 0
-3.3 -3.3 17.6 0 0 0
0 0 0 50.3 0 0
0 0 0 0 50.3 0
0 0 0 0 0 85.1
Shear Modulus GV
23 GPa
Bulk Modulus KV
39 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
39 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
39 GPa
Elastic Anisotropy
0.79
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
20.54 0.00 0.00
0.00 20.54 0.00
0.00 0.00 9.06
Dielectric Tensor εij (total)
32.96 0.00 0.00
0.00 32.96 0.00
0.00 0.00 14.91
Polycrystalline dielectric constant εpoly
(electronic contribution)
16.71
Polycrystalline dielectric constant εpoly
(total)
26.94
Refractive Index n
4.09
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Na_pv Zn As
Final Energy/Atom
-2.8354 eV
Corrected Energy
-17.0122 eV
-17.0122 eV = -17.0122 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 610979
  • 160956

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)