material

SnH4

ID:

mp-978992

DOI:

10.17188/1316063


Tags: Tin tetrahydride - P21/m

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
0.077 eV

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

Energy Above Hull / Atom
0.077 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
3.49 g/cm3

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

Decomposes To
H2 + Sn
Band Gap
0.000 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
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

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]
GaN (mp-804) <1 0 0> <1 1 0> -0.002 114.8
WS2 (mp-224) <1 0 0> <1 0 0> -0.002 176.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> -0.002 153.1
Te2W (mp-22693) <0 1 0> <0 1 0> -0.001 317.1
Al2O3 (mp-1143) <1 0 1> <1 1 0> -0.000 267.9
Mg (mp-153) <1 0 0> <1 1 0> -0.000 114.8
Cu (mp-30) <1 1 1> <1 1 0> -0.000 114.8
GaN (mp-804) <0 0 1> <1 1 0> -0.000 191.3
SiC (mp-7631) <1 0 0> <0 1 0> -0.000 230.6
SiC (mp-11714) <1 0 0> <1 0 0> -0.000 125.8
C (mp-48) <1 0 1> <1 0 0> -0.000 100.7
AlN (mp-661) <1 1 1> <1 0 1> 0.000 256.6
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.000 114.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.000 100.7
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.000 306.1
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.000 153.1
PbS (mp-21276) <1 1 1> <1 1 0> 0.000 191.3
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.000 230.6
InAs (mp-20305) <1 1 0> <1 1 1> 0.001 215.6
CaCO3 (mp-3953) <1 1 0> <1 1 0> 0.001 153.1
ZnTe (mp-2176) <1 1 0> <1 1 1> 0.001 215.6
InP (mp-20351) <1 1 0> <1 1 0> 0.001 153.1
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.001 226.5
WSe2 (mp-1821) <1 0 1> <0 1 0> 0.001 201.8
Al (mp-134) <1 1 0> <1 0 -1> 0.001 92.2
C (mp-66) <1 1 0> <1 1 1> 0.001 215.6
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.001 256.6
Ni (mp-23) <1 1 1> <1 1 0> 0.001 191.3
TePb (mp-19717) <1 0 0> <0 0 1> 0.001 301.0
YAlO3 (mp-3792) <1 0 0> <1 0 -1> 0.001 123.0
PbS (mp-21276) <1 1 0> <1 1 0> 0.002 153.1
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.002 172.1
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.002 172.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.002 100.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.002 100.7
GaP (mp-2490) <1 1 1> <0 1 0> 0.002 317.1
YAlO3 (mp-3792) <1 1 1> <1 1 -1> 0.002 126.4
Cu (mp-30) <1 0 0> <1 0 1> 0.002 64.2
Si (mp-149) <1 1 1> <0 1 0> 0.002 317.1
SiC (mp-8062) <1 1 1> <0 0 1> 0.002 131.7
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.002 306.1
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.002 317.1
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.002 201.8
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.002 317.1
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.002 256.6
SiC (mp-7631) <1 0 1> <0 1 0> 0.002 230.6
TeO2 (mp-2125) <0 1 1> <1 1 1> 0.002 301.9
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.002 201.8
Ga2O3 (mp-886) <1 0 0> <1 0 -1> 0.002 215.2
Al (mp-134) <1 0 0> <1 0 1> 0.003 32.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-1 -1 -1 0 -0 0
-1 41 2 0 -0 0
-1 2 7 0 0 0
0 0 0 1 0 0
-0 -0 0 0 1 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
-924 -22.4 -113.5 0 -236.5 0
-22.4 24.4 -9.3 0 -0.6 0
-113.5 -9.3 124.1 0 -47.2 0
0 0 0 1846.1 0 -215
-236.5 -0.6 -47.2 0 1373.8 0
0 0 0 -215 0 3044
Shear Modulus GV
3 GPa
Bulk Modulus KV
5 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
-1 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
2 GPa
Elastic Anisotropy
7.31
Poisson's Ratio
0.11

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Sn_d H
Final Energy/Atom
-3.3165 eV
Corrected Energy
-33.1649 eV
-33.1649 eV = -33.1649 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 168181
Submitted by

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)