material

ZnSiAs2

ID:

mp-3595

DOI:

10.17188/1207106


Tags: Silicon zinc arsenide Zinc silicon diarsenide Zinc silicon arsenic (1/1/2) Zinc silicon 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
-0.194 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
4.53 g/cm3

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

Decomposes To
Stable
Band Gap
0.887 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
I42d [122]
Hall
I 4 2bw
Point Group
42m
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]
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.004 88.8
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.006 290.3
NaCl (mp-22862) <1 0 0> <0 0 1> 0.010 32.3
ZnO (mp-2133) <1 1 0> <1 0 1> 0.013 211.8
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.019 64.5
Al (mp-134) <1 1 1> <0 0 1> 0.023 225.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.024 290.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.025 32.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.027 225.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.029 32.3
ZnO (mp-2133) <1 1 1> <1 0 0> 0.033 62.8
Ni (mp-23) <1 0 0> <0 0 1> 0.033 161.3
C (mp-48) <0 0 1> <1 0 1> 0.042 211.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.044 188.4
C (mp-66) <1 0 0> <0 0 1> 0.048 64.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.054 314.1
AlN (mp-661) <1 0 1> <1 0 0> 0.057 125.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.058 129.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.063 161.3
Al (mp-134) <1 0 0> <0 0 1> 0.069 32.3
C (mp-48) <1 0 1> <1 1 0> 0.077 177.7
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.077 161.3
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.080 258.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.091 290.3
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.095 283.5
Cu (mp-30) <1 0 0> <0 0 1> 0.097 64.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.108 161.3
NaCl (mp-22862) <1 1 1> <1 1 1> 0.114 283.5
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.117 88.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.122 64.5
GaAs (mp-2534) <1 1 1> <1 1 1> 0.125 283.5
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.133 70.6
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.134 62.8
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.137 62.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.143 188.4
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.144 290.3
CdS (mp-672) <1 1 1> <0 0 1> 0.145 258.0
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.146 32.3
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.151 314.1
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.151 94.5
BN (mp-984) <1 0 0> <0 0 1> 0.155 96.8
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.158 225.8
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.171 161.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.174 88.8
Ge (mp-32) <1 1 1> <1 1 1> 0.192 283.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.207 64.5
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.212 88.8
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.225 70.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.225 161.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.227 354.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
105 44 48 -0 -0 -0
44 105 48 -0 0 0
48 48 105 0 -0 0
-0 -0 0 55 0 -0
-0 0 -0 0 55 -0
-0 0 0 -0 -0 53
Compliance Tensor Sij (10-12Pa-1)
13 -3.5 -4.3 0 0 0
-3.5 13 -4.3 0 0 0
-4.3 -4.3 13.5 0 0 0
0 0 0 18.2 0 0
0 0 0 0 18.2 0
0 0 0 0 0 19
Shear Modulus GV
44 GPa
Bulk Modulus KV
66 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
66 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
66 GPa
Elastic Anisotropy
0.48
Poisson's Ratio
0.24

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.06640 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.06640 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.18673
Piezoelectric Modulus ‖eijmax
0.06149 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
13.40 0.10 0.19
0.10 13.45 0.23
0.19 0.23 13.72
Dielectric Tensor εij (total)
15.22 0.06 0.10
0.06 15.25 0.12
0.10 0.12 15.39
Polycrystalline dielectric constant εpoly
(electronic contribution)
13.52
Polycrystalline dielectric constant εpoly
(total)
15.29
Refractive Index n
3.68
Potentially ferroelectric?
True

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -33.574 178.477 3.741 6.686
pack_evans_james -33.573 178.488 0.414 3.565
vinet -33.580 178.359 3.813 5.460
tait -33.577 178.352 0.419 5.711
birch_euler -33.575 178.453 0.469 0.578
poirier_tarantola -33.589 178.312 0.072 2.621
birch_lagrange -33.630 178.424 0.270 6.226
murnaghan -33.565 178.678 0.404 3.425
Equations reference

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Si Zn As
Final Energy/Atom
-4.1970 eV
Corrected Energy
-33.5763 eV
-33.5763 eV = -33.5763 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
1.18 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.18 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
1.62 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
1.62 eV
derivative discontinuity
functional
GLLB-SC
0.44 eV

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 68323
  • 44262
  • 22184
  • 611410
  • 611411
  • 611414
  • 611417
  • 23707

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)