material

Na3P11
ID:

mp-473
DOI:

10.17188/1208360

Tags: High pressure experimental phase Sodium phosphide (3/11)

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
-0.245 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
2.05 g/cm3

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

Decomposes To
Stable
Band Gap
1.833 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
Pbcn [60]
Hall
-P 2n 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 ↑ ↓

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]
KP(HO2)2 (mp-23959) <1 0 1> <1 0 0> 134.1
CdS (mp-672) <0 0 1> <1 1 0> 183.4
GdScO3 (mp-5690) <0 1 1> <0 1 1> 163.6
C (mp-48) <1 0 0> <0 1 0> 250.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 183.4
ZnO (mp-2133) <1 0 0> <0 0 1> 105.4
LaF3 (mp-905) <0 0 1> <1 1 0> 183.4
YVO4 (mp-19133) <1 0 0> <1 1 0> 183.4
Ni (mp-23) <1 1 0> <0 0 1> 105.4
LiF (mp-1138) <1 1 0> <0 0 1> 210.8
Mg (mp-153) <1 0 0> <1 0 0> 134.1
Te2W (mp-22693) <0 0 1> <1 0 0> 134.1
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 250.2
ZrO2 (mp-2858) <1 0 0> <1 0 1> 170.6
AlN (mp-661) <1 1 1> <1 0 1> 170.6
Al (mp-134) <1 1 0> <0 0 1> 210.8
AlN (mp-661) <1 0 0> <0 1 0> 125.1
DyScO3 (mp-31120) <1 1 1> <0 0 1> 210.8
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 134.1
YAlO3 (mp-3792) <0 0 1> <1 0 1> 170.6
SiC (mp-8062) <1 1 1> <1 0 0> 134.1
LaF3 (mp-905) <1 1 0> <1 1 0> 183.4
TbScO3 (mp-31119) <1 1 1> <0 0 1> 210.8
SiO2 (mp-6930) <1 0 0> <0 1 1> 163.6
GaTe (mp-542812) <1 0 0> <1 0 0> 134.1
ZrO2 (mp-2858) <1 0 1> <1 0 1> 170.6
KTaO3 (mp-3614) <1 1 0> <0 0 1> 210.8
AlN (mp-661) <1 1 0> <0 1 1> 163.6
GaN (mp-804) <1 0 0> <1 0 0> 134.1
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 183.4
WS2 (mp-224) <1 0 0> <1 1 0> 183.4
KP(HO2)2 (mp-23959) <1 1 0> <1 0 0> 134.1
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 170.6
GdScO3 (mp-5690) <1 1 1> <0 0 1> 210.8
TiO2 (mp-390) <1 1 0> <0 0 1> 105.4
DyScO3 (mp-31120) <0 1 0> <1 0 1> 170.6
DyScO3 (mp-31120) <0 1 1> <0 0 1> 105.4
SiC (mp-11714) <1 0 0> <0 1 0> 125.1
SrTiO3 (mp-4651) <1 0 1> <0 1 1> 163.6
TbScO3 (mp-31119) <0 1 1> <0 0 1> 105.4
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 210.8
SiC (mp-11714) <1 1 0> <0 0 1> 105.4
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 170.6
YVO4 (mp-19133) <1 0 1> <0 0 1> 210.8
LiF (mp-1138) <1 0 0> <0 1 0> 250.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
20 10 8 0 0 0
10 20 9 0 0 0
8 9 30 0 0 0
0 0 0 5 0 0
0 0 0 0 6 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
67.9 -28.9 -9 0 0 0
-28.9 70.9 -13.2 0 0 0
-9 -13.2 39 0 0 0
0 0 0 189.9 0 0
0 0 0 0 162 0
0 0 0 0 0 168.1
Shear Modulus GV
6 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
13 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
13 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li3BiO3 (mp-778604) 0.7373 0.095 3
Mg(BiO2)2 (mvc-5754) 0.7266 0.208 3
Al4(BiS4)3 (mvc-12907) 0.7255 0.192 3
Sb2S2O (mp-28711) 0.6627 0.002 3
Zn(BiO2)2 (mvc-5871) 0.7146 0.212 3
CuAsPbS3 (mp-628643) 0.6160 0.000 4
CuSbPbS3 (mp-649774) 0.7420 0.004 4
Bi2O3 (mp-23262) 0.6812 0.000 2
K3As11 (mp-541000) 0.6066 0.000 2
K3P11 (mp-1568) 0.6729 0.000 2
Li3P7 (mp-28336) 0.6849 0.000 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 P
Final Energy/Atom
-4.7736 eV
Corrected Energy
-267.3199 eV
-267.3199 eV = -267.3199 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 654111
  • 35369
Submitted by
User remarks:
  • High pressure experimental phase
  • Sodium phosphide (3/11)

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)