material

P

ID:

mp-118

DOI:

10.17188/1188386

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: High pressure experimental phase Phosphorus - white Phosphorus - beta

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
0.135 eV

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

Energy Above Hull / Atom
0.135 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
1.48 g/cm3

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

Decomposes To
P
Band Gap
3.605 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

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> <0 1 -1> 95.1
AlN (mp-661) <1 1 0> <0 0 1> 211.0
GaN (mp-804) <1 0 0> <0 0 1> 281.4
GaN (mp-804) <1 0 1> <0 1 -1> 95.1
GaN (mp-804) <1 1 1> <0 1 1> 210.6
DyScO3 (mp-31120) <0 0 1> <0 1 0> 286.3
InAs (mp-20305) <1 1 0> <0 0 1> 211.0
Te2W (mp-22693) <0 0 1> <0 0 1> 281.4
YVO4 (mp-19133) <1 1 0> <0 1 -1> 190.3
Te2Mo (mp-602) <0 0 1> <0 1 -1> 285.4
Te2Mo (mp-602) <1 0 0> <0 1 0> 286.3
Te2Mo (mp-602) <1 1 0> <0 1 0> 286.3
BN (mp-984) <1 0 0> <0 1 0> 286.3
TeO2 (mp-2125) <0 0 1> <0 1 0> 286.3
MgO (mp-1265) <1 1 0> <0 0 1> 211.0
MgO (mp-1265) <1 1 1> <0 0 1> 281.4
MgO (mp-1265) <1 0 0> <0 1 -1> 285.4
TiO2 (mp-2657) <1 0 1> <0 0 1> 281.4
C (mp-66) <1 0 0> <0 1 0> 214.7
Mg (mp-153) <1 0 0> <0 0 1> 281.4
Mg (mp-153) <1 0 1> <0 1 -1> 95.1
GdScO3 (mp-5690) <0 0 1> <0 1 0> 286.3
PbS (mp-21276) <1 0 0> <0 1 -1> 285.4
InP (mp-20351) <1 0 0> <0 1 -1> 285.4
TbScO3 (mp-31119) <0 0 1> <0 1 0> 286.3
Ni (mp-23) <1 1 0> <0 0 1> 70.3
Ni (mp-23) <1 0 0> <1 1 1> 196.3
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 210.6
NdGaO3 (mp-3196) <0 0 1> <1 -1 -1> 155.2
SiC (mp-11714) <1 0 0> <0 1 0> 286.3
Ga2O3 (mp-886) <0 1 0> <0 1 -1> 285.4
Ga2O3 (mp-886) <1 0 0> <0 1 -1> 285.4
Au (mp-81) <1 1 1> <0 0 1> 281.4
C (mp-48) <1 0 0> <0 1 0> 286.3
ZrO2 (mp-2858) <0 1 0> <0 1 -1> 285.4
ZrO2 (mp-2858) <0 1 1> <0 0 1> 281.4
SiC (mp-8062) <1 1 0> <0 0 1> 211.0
SiC (mp-8062) <1 0 0> <0 0 1> 211.0
CdWO4 (mp-19387) <0 0 1> <0 0 1> 211.0
CdWO4 (mp-19387) <0 1 0> <0 1 -1> 285.4
CdWO4 (mp-19387) <1 0 0> <0 1 0> 214.7
MgF2 (mp-1249) <1 1 0> <0 1 -1> 285.4
ZnO (mp-2133) <1 1 0> <0 0 1> 211.0
MgF2 (mp-1249) <1 0 1> <0 1 0> 286.3
Cu (mp-30) <1 0 0> <0 0 1> 211.0
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 286.3
ZnTe (mp-2176) <1 1 0> <0 0 1> 211.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
3 1 1 0 0 -0
1 2 1 0 -0 0
1 1 2 -0 0 0
0 0 -0 1 0 0
0 -0 0 0 1 -0
-0 0 0 0 -0 1
Compliance Tensor Sij (10-12Pa-1)
484.1 -90.8 -197.6 -29.6 3.4 153.3
-90.8 575.4 -202.7 -37.2 16.8 -220.3
-197.6 -202.7 648.5 33.2 -28.3 4.3
-29.6 -37.2 33.2 1949.1 -95.4 -67.2
3.4 16.8 -28.3 -95.4 1561.9 23.7
153.3 -220.3 4.3 -67.2 23.7 2099.9
Shear Modulus GV
1 GPa
Bulk Modulus KV
1 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
1 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
P (mp-12883) 0.3426 0.135 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: P
Final Energy/Atom
-5.2701 eV
Corrected Energy
-126.4820 eV
-126.4820 eV = -126.4820 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 68326
  • 406793
Submitted by
User remarks:
  • High pressure experimental phase
  • Phosphorus - beta

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)