material

SiH

ID:

mp-29803

DOI:

10.17188/1204258


Tags: High pressure experimental phase Silicon hydride (1/1)

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
-0.042 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
1.28 g/cm3

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

Decomposes To
SiH4 + Si
Band Gap
2.163 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 ↑ ↓

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]
LaF3 (mp-905) <1 0 0> <1 0 0> 0.002 269.6
GaP (mp-2490) <1 1 1> <0 0 1> 0.002 52.4
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.002 112.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.003 91.7
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.003 77.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.004 248.9
Al (mp-134) <1 1 0> <1 1 0> 0.004 116.7
SiC (mp-11714) <0 0 1> <1 1 0> 0.005 155.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.005 89.9
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.005 292.0
AlN (mp-661) <1 0 0> <1 1 1> 0.005 328.4
SiC (mp-7631) <0 0 1> <1 1 0> 0.005 155.6
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.006 112.3
C (mp-48) <1 0 0> <1 0 0> 0.006 134.8
GaN (mp-804) <1 0 1> <1 1 1> 0.006 246.3
CdS (mp-672) <1 0 1> <1 0 0> 0.007 359.4
C (mp-48) <1 1 0> <1 0 1> 0.007 234.0
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.007 202.2
PbSe (mp-2201) <1 1 0> <1 1 0> 0.008 272.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.008 134.8
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.009 224.6
Te2Mo (mp-602) <1 1 1> <1 1 1> 0.009 287.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.010 116.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.011 89.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.012 272.4
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.012 52.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.013 233.4
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.014 170.3
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.015 336.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.016 179.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.017 272.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.017 112.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.018 233.4
AlN (mp-661) <1 1 1> <1 1 0> 0.019 194.5
Si (mp-149) <1 0 0> <1 0 0> 0.019 89.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.020 89.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.021 233.4
C (mp-48) <0 0 1> <1 0 0> 0.021 202.2
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.022 157.2
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.024 116.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.024 112.3
GaN (mp-804) <1 1 0> <1 0 1> 0.026 234.0
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.026 44.9
Cu (mp-30) <1 0 0> <1 0 0> 0.027 292.0
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.027 89.9
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.028 134.8
GaAs (mp-2534) <1 1 1> <0 0 1> 0.029 170.3
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.029 233.4
SiC (mp-7631) <1 0 0> <0 0 1> 0.032 327.5
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.034 247.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
99 24 2 -1 0 -0
24 99 2 1 -0 -0
2 2 5 0 0 -0
-1 1 0 1 -0 -0
0 -0 0 -0 1 -1
-0 -0 -0 -0 -1 38
Compliance Tensor Sij (10-12Pa-1)
10.9 -2.7 -2.9 15.7 0 0
-2.7 10.9 -2.9 -15.7 0 0
-2.9 -2.9 200.7 0 0 0
15.7 -15.7 0 1711.5 0 0
0 0 0 0 1711.5 31.4
0 0 0 0 31.4 27.2
Shear Modulus GV
19 GPa
Bulk Modulus KV
29 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
73.06
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PCl3O (mp-753611) 0.7368 0.004 3
CBr3F (mp-28765) 0.6519 0.181 3
PCl3O (mp-27277) 0.7271 0.000 3
PBr3O (mp-558645) 0.7298 0.000 3
VCl3O (mp-504820) 0.7114 0.052 3
HC (mp-1096986) 0.6117 0.061 2
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
None
U Values
--
Pseudopotentials
VASP PAW: H Si
Final Energy/Atom
-4.3741 eV
Corrected Energy
-17.4965 eV
-17.4965 eV = -17.4965 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41478
Submitted by
User remarks:
  • High pressure experimental phase
  • Silicon hydride (1/1)

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)