material

SiP
ID:

mp-8097
DOI:

10.17188/1282266

Tags: Silicon phosphide (1/1) - III High pressure experimental phase

Material Details

Final Magnetic Moment
0.001 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
0.229 eV

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

Energy Above Hull / Atom
0.385 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
2.60 g/cm3

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

Decomposes To
SiP
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
F43m [216]
Hall
F 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 ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> -1.193 283.7
MgF2 (mp-1249) <1 1 0> <1 0 0> -1.065 226.9
Te2W (mp-22693) <0 0 1> <1 0 0> -0.962 198.6
BaTiO3 (mp-5986) <1 0 0> <1 1 0> -0.926 320.9
C (mp-48) <1 1 1> <1 1 0> -0.768 200.6
NdGaO3 (mp-3196) <0 1 0> <1 0 0> -0.661 85.1
CdWO4 (mp-19387) <0 1 0> <1 0 0> -0.600 340.4
C (mp-48) <0 0 1> <1 0 0> -0.583 141.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> -0.576 85.1
TbScO3 (mp-31119) <0 1 1> <1 1 0> -0.570 160.5
DyScO3 (mp-31120) <0 1 1> <1 1 0> -0.551 160.5
LiGaO2 (mp-5854) <1 1 1> <1 1 0> -0.544 280.8
AlN (mp-661) <1 0 1> <1 1 1> -0.542 196.5
LiAlO2 (mp-3427) <1 0 1> <1 0 0> -0.515 85.1
KCl (mp-23193) <1 0 0> <1 1 1> -0.515 245.7
Te2W (mp-22693) <0 1 0> <1 1 0> -0.461 160.5
ZrO2 (mp-2858) <1 1 -1> <1 0 0> -0.450 226.9
LaF3 (mp-905) <1 0 0> <1 1 0> -0.442 160.5
MgF2 (mp-1249) <1 1 1> <1 1 0> -0.436 120.3
GaTe (mp-542812) <1 0 0> <1 0 0> -0.433 226.9
AlN (mp-661) <1 0 0> <1 0 0> -0.422 170.2
C (mp-48) <1 1 0> <1 1 0> -0.396 200.6
LiNbO3 (mp-3731) <0 0 1> <1 0 0> -0.381 141.8
AlN (mp-661) <0 0 1> <1 0 0> -0.377 85.1
LiTaO3 (mp-3666) <0 0 1> <1 0 0> -0.370 141.8
ZrO2 (mp-2858) <1 0 -1> <1 0 0> -0.325 141.8
WSe2 (mp-1821) <0 0 1> <1 0 0> -0.313 312.0
MoSe2 (mp-1634) <0 0 1> <1 0 0> -0.313 312.0
BaTiO3 (mp-5986) <1 0 1> <1 0 0> -0.293 141.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> -0.272 226.9
LiNbO3 (mp-3731) <1 0 1> <1 0 0> -0.258 312.0
ZrO2 (mp-2858) <1 0 1> <1 0 0> -0.249 85.1
TiO2 (mp-2657) <1 0 0> <1 1 0> -0.246 280.8
LaF3 (mp-905) <1 1 0> <1 1 0> -0.241 280.8
Te2Mo (mp-602) <1 0 1> <1 1 0> -0.228 280.8
YAlO3 (mp-3792) <0 0 1> <1 0 0> -0.222 28.4
ZrO2 (mp-2858) <1 0 0> <1 0 0> -0.195 28.4
NdGaO3 (mp-3196) <0 0 1> <1 1 0> -0.185 120.3
WSe2 (mp-1821) <1 0 1> <1 0 0> -0.183 255.3
GaN (mp-804) <1 0 1> <1 1 1> -0.181 245.7
ZrO2 (mp-2858) <0 1 1> <1 0 0> -0.174 198.6
LaAlO3 (mp-2920) <1 0 0> <1 0 0> -0.159 141.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> -0.141 312.0
YAlO3 (mp-3792) <1 0 0> <1 1 0> -0.139 40.1
ZnO (mp-2133) <1 0 0> <1 0 0> -0.129 85.1
Al2O3 (mp-1143) <0 0 1> <1 0 0> -0.114 368.8
TeO2 (mp-2125) <0 0 1> <1 0 0> -0.114 283.7
GaN (mp-804) <1 0 0> <1 0 0> -0.110 85.1
TiO2 (mp-390) <1 0 0> <1 1 1> -0.095 147.4
LiGaO2 (mp-5854) <1 1 0> <1 1 0> -0.093 240.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
-5 83 83 0 0 0
83 -5 83 0 0 0
83 83 -5 0 0 0
0 0 0 -67 0 0
0 0 0 0 -67 0
0 0 0 0 0 -67
Compliance Tensor Sij (10-12Pa-1)
-5.5 5.9 5.9 0 0 0
5.9 -5.5 5.9 0 0 0
5.9 5.9 -5.5 0 0 0
0 0 0 -15 0 0
0 0 0 0 -15 0
0 0 0 0 0 -15
Shear Modulus GV
-58 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
-55 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
-56 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
1.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn3CrS4 (mp-1080726) 0.0175 0.124 3
Zn3CrSe4 (mp-1095028) 0.0124 0.118 3
Zn3CrTe4 (mp-1087545) 0.0105 0.113 3
CdSnSb2 (mp-10063) 0.0250 0.000 3
GaCuS2 (mp-5238) 0.0192 0.001 3
FeCu2GeS4 (mp-917359) 0.0383 0.041 4
CoCu2GeS4 (mp-6498) 0.0382 0.061 4
CoCu2GeS4 (mp-560428) 0.0476 0.061 4
FeCu2GeS4 (mp-22053) 0.0260 0.041 4
FeCu2GeSe4 (mp-1087471) 0.0871 0.038 4
TiB (mp-10143) 0.0000 1.555 2
AgSe (mp-379) 0.0000 0.139 2
GaSb (mp-1156) 0.0000 0.000 2
AlP (mp-1550) 0.0000 0.000 2
SnSb (mp-16365) 0.0000 0.187 2
Si (mp-149) 0.0000 0.000 1
Sn (mp-117) 0.0000 0.000 1
C (mp-66) 0.0000 0.134 1
Ge (mp-32) 0.0000 0.000 1
Se (mp-12771) 0.0000 0.509 1
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 P
Final Energy/Atom
-5.1865 eV
Corrected Energy
-10.3730 eV
-10.3730 eV = -10.3730 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 30334
Submitted by
User remarks:
  • Silicon phosphide (1/1) - III
  • High pressure experimental phase

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)