material

Sn3As4

ID:

mp-570377

DOI:

10.17188/1275658


Tags: Tin(IV) 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
-0.036 eV

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

Energy Above Hull / Atom
0.025 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
5.41 g/cm3

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

Decomposes To
Sn4As3 + As
Band Gap
0.391 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%)

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]
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.000 238.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.000 238.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.000 309.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.001 309.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.001 309.2
AlN (mp-661) <0 0 1> <1 1 1> 0.003 59.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.004 309.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.005 274.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.006 171.8
Mg (mp-153) <0 0 1> <1 1 1> 0.007 238.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.009 137.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.010 171.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.010 274.8
WS2 (mp-224) <1 1 1> <1 1 1> 0.013 238.0
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.013 178.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.013 137.4
Ag (mp-124) <1 1 1> <1 0 0> 0.017 240.5
Au (mp-81) <1 1 1> <1 0 0> 0.017 240.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.020 274.8
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.020 145.8
GaTe (mp-542812) <1 0 0> <1 1 1> 0.022 178.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.022 309.2
Te2W (mp-22693) <0 1 1> <1 1 0> 0.023 291.5
Ag (mp-124) <1 0 0> <1 0 0> 0.024 34.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.024 171.8
GaSe (mp-1943) <0 0 1> <1 1 1> 0.025 238.0
Ag (mp-124) <1 1 0> <1 1 0> 0.025 48.6
C (mp-66) <1 1 0> <1 1 0> 0.028 145.8
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.028 59.5
Al (mp-134) <1 0 0> <1 0 0> 0.032 274.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.034 274.8
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.035 145.8
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.040 309.2
Cu (mp-30) <1 0 0> <1 0 0> 0.041 171.8
Mg (mp-153) <1 1 1> <1 0 0> 0.041 274.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.041 309.2
GaN (mp-804) <1 0 0> <1 1 0> 0.047 340.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.051 309.2
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.051 309.2
BN (mp-984) <0 0 1> <1 1 0> 0.052 291.5
Mg (mp-153) <1 0 1> <1 0 0> 0.057 206.1
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.057 297.5
GaN (mp-804) <1 1 1> <1 0 0> 0.063 274.8
Au (mp-81) <1 0 0> <1 0 0> 0.066 34.4
SiC (mp-11714) <1 0 0> <1 0 0> 0.068 343.5
Au (mp-81) <1 1 0> <1 1 0> 0.071 48.6
WS2 (mp-224) <1 1 0> <1 1 1> 0.072 238.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.083 309.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.090 274.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.091 274.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
59 29 29 0 0 0
29 59 29 0 0 0
29 29 59 0 0 0
0 0 0 27 0 0
0 0 0 0 27 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
25.1 -8.3 -8.3 0 0 0
-8.3 25.1 -8.3 0 0 0
-8.3 -8.3 25.1 0 0 0
0 0 0 37.5 0 0
0 0 0 0 37.5 0
0 0 0 0 0 37.5
Shear Modulus GV
22 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
0.41
Poisson's Ratio
0.27

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.30424 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.30424 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.30424
Piezoelectric Modulus ‖eijmax
0.17566 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: Sn_d As
Final Energy/Atom
-4.4158 eV
Corrected Energy
-30.9107 eV
-30.9107 eV = -30.9107 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 163834

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)