material

SiH

ID:

mp-29803

DOI:

10.17188/1204258


Tags: 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
NM
Formation Energy / Atom
-0.042 eV

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

Energy Above Hull / Atom
0.030 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
SiH8 + Si
Band Gap
2.140 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

Electronic Structure

Topological data for ICSD ID 41478 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR
* Topological insulator
Split Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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 -2.9 201.1 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
73.08
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PCl3O (mp-753611) 0.7368 0.006 3
CBr3F (mp-28765) 0.6519 0.182 3
PCl3O (mp-27277) 0.7271 0.000 3
PBr3O (mp-558645) 0.7298 0.000 3
VCl3O (mp-504820) 0.7114 0.083 3
HC (mp-1096986) 0.6117 0.062 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: Si H
Final Energy/Atom
-4.3734 eV
Corrected Energy
-17.4937 eV
-17.4937 eV = -17.4937 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41478
Submitted by
User remarks:
  • 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)