material

Na5SiP3

ID:

mp-5929

DOI:

10.17188/1277186


Tags: High pressure experimental phase Sodium di-!-mue-phosphido-bis(diphophidosilicate) Pentasodium triphosphidosilicate

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
FM
Formation Energy / Atom
-0.421 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
2.04 g/cm3

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

Decomposes To
Stable
Band Gap
1.353 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material

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]
LaAlO3 (mp-2920) <1 0 0> <1 1 -1> 0.014 142.6
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.017 234.0
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.019 175.5
CdS (mp-672) <1 1 0> <1 0 1> 0.024 150.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.028 292.5
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.030 175.5
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.033 175.5
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.033 175.5
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.036 292.5
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.039 224.9
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.041 175.5
CsI (mp-614603) <1 1 0> <0 0 1> 0.054 175.5
CdWO4 (mp-19387) <0 1 1> <0 1 1> 0.055 120.0
AlN (mp-661) <1 0 1> <1 0 -1> 0.058 193.6
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.060 224.9
Te2W (mp-22693) <0 0 1> <1 0 -1> 0.068 290.4
Cu (mp-30) <1 0 0> <1 0 -1> 0.069 290.4
Te2W (mp-22693) <1 1 0> <1 0 0> 0.071 112.4
Cu (mp-30) <1 1 0> <1 0 0> 0.072 112.4
WS2 (mp-224) <1 0 1> <0 0 1> 0.072 234.0
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.078 234.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.081 292.5
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.083 234.0
GdScO3 (mp-5690) <1 1 1> <1 0 -1> 0.084 290.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.084 234.0
C (mp-48) <1 1 1> <0 0 1> 0.084 234.0
Au (mp-81) <1 1 0> <1 0 0> 0.085 224.9
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.087 234.0
Al (mp-134) <1 0 0> <0 0 1> 0.090 292.5
LiGaO2 (mp-5854) <1 0 0> <1 1 -1> 0.090 142.6
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.094 117.0
BN (mp-984) <0 0 1> <0 0 1> 0.098 175.5
MgO (mp-1265) <1 1 0> <0 0 1> 0.106 234.0
SiC (mp-7631) <1 1 0> <0 1 1> 0.107 239.9
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.110 234.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.111 292.5
ZrO2 (mp-2858) <1 0 0> <1 0 -1> 0.114 290.4
LiGaO2 (mp-5854) <1 1 0> <1 0 -1> 0.119 96.8
C (mp-48) <1 0 0> <0 0 1> 0.127 58.5
AlN (mp-661) <1 1 1> <1 0 -1> 0.132 290.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.132 112.4
BN (mp-984) <1 1 1> <0 0 1> 0.135 234.0
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.137 209.5
Al2O3 (mp-1143) <1 0 0> <1 0 -1> 0.142 193.6
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.144 234.0
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.147 175.5
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.149 234.0
C (mp-48) <1 1 0> <0 0 1> 0.157 234.0
SiC (mp-7631) <1 1 1> <0 1 1> 0.164 239.9
TbScO3 (mp-31119) <1 1 1> <1 0 -1> 0.167 290.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
47 19 24 0 9 0
19 47 19 0 1 0
24 19 59 0 -2 0
0 0 0 22 0 1
9 1 -2 0 18 0
0 0 0 1 0 18
Compliance Tensor Sij (10-12Pa-1)
33.2 -8.3 -11.2 0 -17 0
-8.3 26.3 -4.9 0 1.5 0
-11.2 -4.9 23.2 0 8.5 0
0 0 0 46.3 0 -2.6
-17 1.5 8.5 0 65.6 0
0 0 0 -2.6 0 55.6
Shear Modulus GV
18 GPa
Bulk Modulus KV
31 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
30 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
30 GPa
Elastic Anisotropy
0.52
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na5GeP3 (mp-4172) 0.2259 0.000 3
K5SnSb3 (mp-5367) 0.2894 0.004 3
Na5GeAs3 (mp-16861) 0.3363 0.000 3
K5SnAs3 (mp-16989) 0.2196 0.000 3
Na5SiAs3 (mp-18139) 0.1533 0.000 3
KNa4SnSb3 (mp-6758) 0.6059 0.004 4
Cs3Na2SnP3 (mp-17707) 0.6043 0.000 4
K3Na2SnAs3 (mp-18447) 0.6408 0.000 4
Sr2SnSe3F2 (mp-17057) 0.7161 0.012 4
K3Na2SnP3 (mp-16847) 0.5887 0.000 4
Mg5Si6 (mp-1075362) 0.7470 0.233 2
Mg5Si6 (mp-1075399) 0.7432 0.192 2
Mg5Si6 (mp-1075577) 0.6769 0.195 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: Na_pv Si P
Final Energy/Atom
-3.5549 eV
Corrected Energy
-127.9758 eV
-127.9758 eV = -127.9758 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 60077
  • 644926
Submitted by
User remarks:
  • High pressure experimental phase
  • Sodium di-!-mue-phosphido-bis(diphophidosilicate)

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)