material

SiP2

ID:

mp-9996

DOI:

10.17188/1317615


Tags: Silicon phosphide (1/2)

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
Unknown
Formation Energy / Atom
-0.130 eV

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

Energy Above Hull / Atom
0.000 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
2.11 g/cm3

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

Decomposes To
Stable
Band Gap
1.417 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
Pbam [55]
Hall
-P 2 2ab
Point Group
mmm
Crystal System
orthorhombic

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]
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.000 275.3
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.006 173.3
C (mp-48) <1 0 1> <0 1 0> 0.008 275.3
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.008 275.3
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.009 275.3
GaAs (mp-2534) <1 1 0> <0 1 0> 0.009 275.3
DyScO3 (mp-31120) <1 0 1> <0 1 1> 0.014 327.6
C (mp-48) <1 0 0> <0 1 0> 0.015 275.3
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.016 275.3
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.017 168.1
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.019 173.3
Ge (mp-32) <1 1 0> <0 1 0> 0.020 275.3
TiO2 (mp-390) <0 0 1> <1 1 0> 0.020 173.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.021 177.5
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.021 164.3
Si (mp-149) <1 0 0> <0 0 1> 0.023 177.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.023 106.5
Al (mp-134) <1 0 0> <0 0 1> 0.024 213.0
TbScO3 (mp-31119) <1 0 1> <0 1 1> 0.027 327.6
InP (mp-20351) <1 1 0> <0 1 1> 0.029 196.5
TePb (mp-19717) <1 0 0> <0 0 1> 0.029 213.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.030 173.3
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.030 275.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.032 248.5
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.033 248.5
Ag (mp-124) <1 0 0> <0 1 0> 0.033 330.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.035 284.0
ZnO (mp-2133) <1 0 1> <0 1 1> 0.037 262.0
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.038 330.4
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.041 248.5
SiC (mp-11714) <1 1 0> <1 0 0> 0.042 164.3
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.043 327.6
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.043 168.1
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.046 177.5
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.047 275.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.051 213.0
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.052 319.4
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.052 177.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.057 106.5
BN (mp-984) <1 1 1> <0 1 0> 0.061 275.3
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.068 110.1
GaP (mp-2490) <1 1 0> <1 1 0> 0.069 173.3
Au (mp-81) <1 0 0> <0 1 0> 0.070 330.4
Mg (mp-153) <1 1 0> <1 1 0> 0.071 173.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.073 213.0
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.074 173.3
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.075 275.3
GdScO3 (mp-5690) <1 0 1> <0 1 1> 0.080 327.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.081 173.3
CdS (mp-672) <1 1 0> <0 0 1> 0.089 354.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
22 0 8 -0 0 0
0 4 1 -0 0 0
8 1 147 -0 0 0
-0 -0 -0 1 0 0
0 0 0 0 36 -0
0 0 0 0 -0 2
Compliance Tensor Sij (10-12Pa-1)
45.9 -0.2 -2.7 0 0 0
-0.2 285.3 -2 0 0 0
-2.7 -2 7 0 0 0
0 0 0 1122.4 0 0
0 0 0 0 27.8 0
0 0 0 0 0 546.3
Shear Modulus GV
19 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
41.06
Poisson's Ratio
0.17

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
8
U Values
--
Pseudopotentials
VASP PAW: Si P
Final Energy/Atom
-5.5416 eV
Corrected Energy
-132.9989 eV
-132.9989 eV = -132.9989 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 43098

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)