material

Sr(ZnAs)2

ID:

mp-7770

DOI:

10.17188/1304591


Tags: Strontium dizinc 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
-0.666 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
5.30 g/cm3

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

Decomposes To
Stable
Band Gap
0.257 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
AlN (mp-661) <0 0 1> <0 0 1> 0.001 110.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.001 204.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.001 299.4
TePb (mp-19717) <1 1 1> <0 0 1> 0.003 299.4
C (mp-48) <0 0 1> <0 0 1> 0.006 15.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.008 204.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.009 204.9
Cu (mp-30) <1 1 1> <0 0 1> 0.012 204.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.013 141.8
CdS (mp-672) <1 1 0> <1 0 0> 0.015 249.8
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.020 279.8
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.021 270.4
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.024 108.2
PbS (mp-21276) <1 1 1> <1 0 0> 0.025 62.4
LiF (mp-1138) <1 0 0> <1 1 0> 0.026 216.3
Mg (mp-153) <1 0 1> <1 0 1> 0.028 244.8
TePb (mp-19717) <1 0 0> <1 1 0> 0.031 216.3
GaN (mp-804) <0 0 1> <1 0 0> 0.032 62.4
Si (mp-149) <1 0 0> <1 1 0> 0.036 270.4
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.038 270.4
LiF (mp-1138) <1 1 0> <1 1 1> 0.039 281.7
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.046 270.4
ZnO (mp-2133) <1 0 0> <1 0 0> 0.051 156.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.058 204.9
GaP (mp-2490) <1 0 0> <1 1 0> 0.062 270.4
Si (mp-149) <1 1 1> <0 0 1> 0.063 204.9
LaF3 (mp-905) <1 0 0> <1 1 0> 0.069 54.1
InP (mp-20351) <1 1 0> <1 0 0> 0.071 249.8
TiO2 (mp-390) <1 0 1> <1 0 1> 0.072 279.8
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.084 279.8
AlN (mp-661) <1 1 0> <0 0 1> 0.086 189.1
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.086 54.1
GaN (mp-804) <1 0 1> <1 0 1> 0.090 244.8
WS2 (mp-224) <0 0 1> <1 0 0> 0.093 62.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.094 62.4
KCl (mp-23193) <1 0 0> <0 0 1> 0.094 331.0
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.099 270.4
Te2W (mp-22693) <0 0 1> <1 0 1> 0.099 314.8
MgAl2O4 (mp-3536) <1 0 0> <1 1 0> 0.102 270.4
LaF3 (mp-905) <1 0 1> <1 0 0> 0.111 281.0
InP (mp-20351) <1 0 0> <1 0 0> 0.124 249.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.128 173.4
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.131 93.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.136 204.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.138 299.4
CdTe (mp-406) <1 0 0> <1 1 0> 0.139 216.3
BN (mp-984) <1 0 0> <1 0 1> 0.139 314.8
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.139 225.3
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.142 174.9
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.148 279.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
110 27 29 -6 -0 0
27 110 29 6 0 0
29 29 99 0 0 0
-6 6 0 26 0 0
-0 0 0 0 26 -6
0 0 0 0 -6 41
Compliance Tensor Sij (10-12Pa-1)
10.4 -2.1 -2.4 2.9 0 0
-2.1 10.4 -2.4 -2.9 0 0
-2.4 -2.4 11.5 0 0 0
2.9 -2.9 0 39.1 0 0
0 0 0 0 39.1 5.7
0 0 0 0 5.7 25
Shear Modulus GV
34 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
54 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
54 GPa
Elastic Anisotropy
0.37
Poisson's Ratio
0.24

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
16.87 0.00 0.00
0.00 16.87 0.00
0.00 0.00 12.67
Dielectric Tensor εij (total)
24.43 0.00 -0.00
0.00 24.43 0.00
-0.00 0.00 25.31
Polycrystalline dielectric constant εpoly
(electronic contribution)
15.47
Polycrystalline dielectric constant εpoly
(total)
24.72
Refractive Index n
3.93
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Zn As Sr_sv
Final Energy/Atom
-3.3748 eV
Corrected Energy
-16.8739 eV
-16.8739 eV = -16.8739 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23248

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)