material

Si3As4

ID:

mp-570744

DOI:

10.17188/1275883


Tags: Silicon arsenide - pseudocubic

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
Non-magnetic
Formation Energy / Atom
-0.013 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.072 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
4.12 g/cm3

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

Decomposes To
SiAs + SiAs2
Band Gap
0.404 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
P43m [215]
Hall
P 4 2 3
Point Group
43m
Crystal System
cubic

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]
PbS (mp-21276) <1 0 0> <1 0 0> 0.000 144.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.000 144.2
ZnO (mp-2133) <0 0 1> <1 1 1> 0.000 149.8
GaN (mp-804) <0 0 1> <1 1 1> 0.000 349.6
BN (mp-984) <0 0 1> <1 1 1> 0.000 349.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.001 259.5
SiC (mp-7631) <1 1 0> <1 1 0> 0.002 81.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.002 81.6
SiC (mp-11714) <1 1 0> <1 1 0> 0.002 163.1
CdS (mp-672) <0 0 1> <1 1 1> 0.004 199.8
C (mp-66) <1 0 0> <1 0 0> 0.004 115.3
C (mp-66) <1 1 0> <1 1 0> 0.004 163.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.005 122.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.008 163.1
CdSe (mp-2691) <1 1 1> <1 1 1> 0.008 199.8
Ni (mp-23) <1 1 1> <1 1 1> 0.009 149.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.011 28.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.013 163.1
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.013 199.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.014 144.2
GaSb (mp-1156) <1 1 0> <1 1 0> 0.019 163.1
InAs (mp-20305) <1 1 0> <1 1 0> 0.019 163.1
GaSb (mp-1156) <1 1 1> <1 1 1> 0.019 199.8
InAs (mp-20305) <1 1 1> <1 1 1> 0.019 199.8
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.021 259.5
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.027 349.6
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.028 230.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.031 199.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.031 199.8
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.034 201.8
PbSe (mp-2201) <1 1 0> <1 1 0> 0.037 163.1
PbSe (mp-2201) <1 1 1> <1 1 1> 0.038 199.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.042 115.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.049 144.2
Al (mp-134) <1 1 1> <1 1 1> 0.051 199.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.051 199.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.058 259.5
GaSe (mp-1943) <0 0 1> <1 1 1> 0.062 49.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.065 122.3
BN (mp-984) <1 1 1> <1 1 0> 0.072 203.9
LiF (mp-1138) <1 1 1> <1 1 1> 0.075 199.8
AlN (mp-661) <1 1 0> <1 1 0> 0.076 81.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.078 163.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.089 122.3
SiC (mp-11714) <1 0 0> <1 1 0> 0.090 285.4
Ni (mp-23) <1 1 0> <1 1 0> 0.095 326.2
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.095 115.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.097 144.2
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.098 230.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.099 199.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
97 40 40 0 0 0
40 97 40 0 0 0
40 40 97 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
13.5 -3.9 -3.9 0 0 0
-3.9 13.5 -3.9 0 0 0
-3.9 -3.9 13.5 0 0 0
0 0 0 21 0 0
0 0 0 0 21 0
0 0 0 0 0 21
Shear Modulus GV
40 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.23

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.34081 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.34081 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.34081
Piezoelectric Modulus ‖eijmax
0.19677 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Si As
Final Energy/Atom
-4.9999 eV
Corrected Energy
-34.9996 eV
-34.9996 eV = -34.9996 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 163832

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)