material

ZnSnAs2

ID:

mp-5190

DOI:

10.17188/1263138


Tags: Zinc tin(IV) arsenide Zinc tin(IV) arsenide - LT Tin(IV) 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
-0.188 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
5.26 g/cm3

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

Decomposes To
Stable
Band Gap
0.009 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 ↑ ↓

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%)

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]
InP (mp-20351) <1 1 0> <1 1 0> 0.002 100.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.005 176.8
InP (mp-20351) <1 0 0> <0 0 1> 0.005 35.4
C (mp-66) <1 0 0> <0 0 1> 0.006 318.3
WS2 (mp-224) <1 0 0> <1 0 1> 0.010 317.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.011 176.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.012 318.3
Ni (mp-23) <1 0 0> <0 0 1> 0.013 318.3
CdTe (mp-406) <1 0 0> <0 0 1> 0.017 176.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.018 247.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.030 318.3
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.034 318.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.035 318.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.040 100.4
C (mp-66) <1 1 0> <1 1 0> 0.048 200.7
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.057 176.8
GaN (mp-804) <1 0 1> <0 0 1> 0.061 212.2
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.073 282.9
CdS (mp-672) <0 0 1> <0 0 1> 0.078 247.6
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.079 237.9
GaSe (mp-1943) <1 1 0> <1 0 1> 0.091 237.9
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.094 282.9
Cu (mp-30) <1 1 0> <1 1 0> 0.104 200.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.114 247.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.117 353.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.118 353.7
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.120 212.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.125 176.8
Au (mp-81) <1 0 0> <0 0 1> 0.125 35.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.137 100.4
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.139 79.3
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.157 317.1
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.168 237.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.169 247.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.173 141.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.174 35.4
Au (mp-81) <1 1 0> <1 1 0> 0.191 100.4
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.205 317.1
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.207 237.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.215 176.8
Ag (mp-124) <1 0 0> <0 0 1> 0.216 35.4
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.222 247.6
ZnO (mp-2133) <1 1 1> <0 0 1> 0.233 282.9
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.239 318.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.247 100.4
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.248 70.7
Mg (mp-153) <1 0 1> <0 0 1> 0.259 212.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.274 176.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.279 70.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.291 35.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
79 39 39 -0 -0 -0
39 79 39 -0 0 0
39 39 80 0 -0 0
-0 -0 0 40 0 -0
-0 0 -0 0 40 -0
-0 0 0 -0 -0 40
Compliance Tensor Sij (10-12Pa-1)
18.6 -6.1 -6.1 0 0 0
-6.1 18.6 -6.1 0 0 0
-6.1 -6.1 18.4 0 0 0
0 0 0 25.2 0 0
0 0 0 0 25.2 0
0 0 0 0 0 25.2
Shear Modulus GV
32 GPa
Bulk Modulus KV
52 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
0.56
Poisson's Ratio
0.26

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnCu2SnS4 (mp-19722) 0.1023 0.000 4
Li2ZnSnS4 (mp-555186) 0.1248 0.000 4
MnCu2SnSe4 (mp-22400) 0.1346 0.000 4
ZnCu2SnS4 (mp-1025500) 0.1264 0.000 4
ZnCu2GeTe4 (mp-12854) 0.1043 0.003 4
MgO (mp-776911) 0.1876 0.091 2
ZnTe (mp-571195) 0.2056 0.003 2
CdTe (mp-685146) 0.1982 0.005 2
BeP2 (mp-27148) 0.0965 0.000 2
CuI (mp-673245) 0.1519 0.009 2
ZnSnSb2 (mp-4756) 0.0303 0.000 3
ZnSnP2 (mp-4175) 0.0244 0.000 3
LiAlTe2 (mp-4586) 0.0506 0.000 3
ZnCdTe2 (mp-971837) 0.0167 0.005 3
AlAgTe2 (mp-14092) 0.0439 0.000 3
C (mp-611426) 0.2151 0.145 1
Si (mp-971662) 0.1838 0.063 1
Sn (mp-949028) 0.1857 0.027 1
C (mp-569567) 0.2166 0.174 1
C (mp-569517) 0.2163 0.145 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
30
U Values
--
Pseudopotentials
VASP PAW: Zn As Sn_d
Final Energy/Atom
-3.8377 eV
Corrected Energy
-30.7012 eV
-30.7012 eV = -30.7012 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 22178
  • 68325
  • 611432
  • 611439
  • 250389
  • 18203
  • 43357

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)