material

Si3P

ID:

mp-972741

DOI:

10.17188/1313908


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
0.549 eV

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

Energy Above Hull / Atom
0.627 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
3.29 g/cm3

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

Decomposes To
SiP + Si
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
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%)

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <1 0 0> <1 0 0> 188.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 151.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 160.3
CeO2 (mp-20194) <1 1 1> <1 1 1> 196.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 53.4
BaF2 (mp-1029) <1 1 1> <1 1 1> 65.5
GaN (mp-804) <0 0 1> <1 0 0> 188.9
GaN (mp-804) <1 1 0> <1 1 0> 320.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 65.5
SiO2 (mp-6930) <1 0 1> <1 1 1> 327.3
SiO2 (mp-6930) <1 1 1> <1 0 0> 264.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 302.3
InAs (mp-20305) <1 1 0> <1 1 0> 53.4
InAs (mp-20305) <1 1 1> <1 1 1> 65.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 302.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 151.2
CdS (mp-672) <0 0 1> <1 1 1> 196.4
LiF (mp-1138) <1 0 0> <1 0 0> 151.2
LiF (mp-1138) <1 1 0> <1 1 0> 213.8
Te2W (mp-22693) <0 0 1> <1 1 0> 267.2
Te2W (mp-22693) <0 1 0> <1 1 1> 261.8
TePb (mp-19717) <1 0 0> <1 0 0> 340.1
Te2Mo (mp-602) <0 0 1> <1 0 0> 264.5
AlN (mp-661) <0 0 1> <1 1 1> 261.8
GaAs (mp-2534) <1 0 0> <1 0 0> 302.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 37.8
GaN (mp-804) <1 0 0> <1 0 0> 188.9
GaN (mp-804) <1 0 1> <1 1 0> 267.2
GaN (mp-804) <1 1 1> <1 0 0> 151.2
Te2Mo (mp-602) <1 0 0> <1 1 1> 261.8
Te2Mo (mp-602) <1 1 0> <1 0 0> 188.9
Te2Mo (mp-602) <1 1 1> <1 0 0> 188.9
Ag (mp-124) <1 0 0> <1 0 0> 151.2
Ag (mp-124) <1 1 0> <1 1 0> 213.8
Ag (mp-124) <1 1 1> <1 1 1> 261.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 264.5
KCl (mp-23193) <1 0 0> <1 0 0> 340.1
InAs (mp-20305) <1 0 0> <1 0 0> 37.8
GaSe (mp-1943) <0 0 1> <1 1 1> 261.8
BN (mp-984) <0 0 1> <1 1 1> 65.5
BN (mp-984) <1 0 1> <1 0 0> 302.3
BN (mp-984) <1 1 0> <1 1 1> 65.5
BN (mp-984) <1 1 1> <1 0 0> 264.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 213.8
KTaO3 (mp-3614) <1 1 1> <1 1 1> 196.4
LiF (mp-1138) <1 1 1> <1 1 1> 196.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 188.9
Al (mp-134) <1 0 0> <1 0 0> 151.2
Al (mp-134) <1 1 0> <1 1 0> 213.8
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 130.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-7 138 138 0 0 0
138 -7 138 0 0 0
138 138 -7 0 0 0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
-3.4 3.5 3.5 0 0 0
3.5 -3.4 3.5 0 0 0
3.5 3.5 -3.4 0 0 0
0 0 0 112.7 0 0
0 0 0 0 112.7 0
0 0 0 0 0 112.7
Shear Modulus GV
-24 GPa
Bulk Modulus KV
89 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
89 GPa
Shear Modulus GVRH
-4 GPa
Bulk Modulus KVRH
89 GPa
Elastic Anisotropy
-12.33
Poisson's Ratio
0.52

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoLuTl2 (mp-973069) 0.0000 0.000 3
V2ReRu (mp-981365) 0.0000 0.000 3
V2MoOs (mp-972205) 0.0000 0.000 3
Y2CuRh (mp-865587) 0.0000 0.006 3
Sc2CuPt (mp-867117) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
K3Ho (mp-982663) 0.0000 0.591 2
SnAs3 (mp-978881) 0.0000 0.385 2
Li3Pu (mp-977299) 0.0000 0.428 2
NaMo3 (mp-977181) 0.0000 0.935 2
MnV3 (mp-864984) 0.0000 0.000 2
Br (mp-673171) 0.0000 0.616 1
Ti (mp-73) 0.0000 0.114 1
I (mp-684663) 0.0000 0.455 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 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
-4.8718 eV
Corrected Energy
-19.4871 eV
-19.4871 eV = -19.4871 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
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)