material

P

ID:

mp-157

DOI:

10.17188/1191328


Tags: Phosphorus - A17 Phosphorus - black Phosphorus (black) Phosphorus

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
Unknown
Formation Energy / Atom
0.030 eV

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

Energy Above Hull / Atom
0.030 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
2.44 g/cm3

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

Decomposes To
P
Band Gap
0.106 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
Cmce [64]
Hall
-C 2bc 2
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 ↑ ↓

  • 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]
C (mp-48) <1 0 1> <1 1 1> 0.004 259.6
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.008 129.8
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.013 153.2
CaF2 (mp-2741) <1 1 1> <1 0 1> 0.016 315.7
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.016 30.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.016 255.4
GaP (mp-2490) <1 1 1> <1 0 1> 0.017 315.7
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.023 280.2
Ni (mp-23) <1 1 1> <1 0 0> 0.025 255.4
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.026 194.7
WS2 (mp-224) <1 0 1> <0 0 1> 0.026 185.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.028 255.4
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.028 63.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.030 222.6
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.031 111.3
Mg (mp-153) <1 0 1> <0 1 1> 0.034 240.2
ZnO (mp-2133) <1 0 1> <0 1 1> 0.035 40.0
Al (mp-134) <1 1 1> <0 0 1> 0.036 111.3
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.038 324.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.038 255.4
SiC (mp-8062) <1 0 0> <1 0 1> 0.038 252.5
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.039 255.4
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.045 148.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.045 111.3
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.050 189.4
GaN (mp-804) <1 1 0> <1 0 0> 0.050 255.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.050 37.1
TiO2 (mp-390) <1 0 0> <1 1 0> 0.051 266.3
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.053 148.4
TeO2 (mp-2125) <1 0 0> <0 1 1> 0.057 280.2
YAlO3 (mp-3792) <1 1 1> <0 1 0> 0.057 316.1
C (mp-66) <1 0 0> <1 1 0> 0.060 213.0
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.062 105.4
Si (mp-149) <1 1 1> <1 0 1> 0.064 315.7
WSe2 (mp-1821) <1 0 1> <0 1 1> 0.067 200.2
CeO2 (mp-20194) <1 1 1> <1 0 1> 0.067 315.7
PbSe (mp-2201) <1 0 0> <1 0 1> 0.067 315.7
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.070 63.1
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.071 63.1
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.074 189.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.077 255.4
GaSb (mp-1156) <1 0 0> <1 0 1> 0.084 315.7
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.085 255.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.087 185.5
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.090 222.6
Te2W (mp-22693) <0 0 1> <0 1 1> 0.091 160.1
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.094 159.8
Al2O3 (mp-1143) <1 1 1> <0 1 0> 0.095 225.8
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.095 111.3
LiGaO2 (mp-5854) <0 1 0> <0 1 1> 0.097 200.2
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(021) 0.57, 0.04 0.32
(120) 0.59, 0.04 0.29
(122) 0.60, 0.04 0.19
(011) 0.62, 0.04 0.02
(121) 0.62, 0.04 0.11
(001) 0.62, 0.04 0.03
(111) 0.64, 0.04 0.04
(110) 0.66, 0.04 0.00
(112) 0.67, 0.04 0.00
(211) 0.68, 0.04 0.01
(102) 0.68, 0.04 0.00
(201) 0.71, 0.04 0.00
(012) 0.73, 0.05 0.00
(210) 0.73, 0.05 0.00
(212) 0.73, 0.05 0.00
(221) 0.75, 0.05 0.00
(100) 0.78, 0.05 0.00
(010) 0.87, 0.05 0.01
(101) 0.98, 0.06 0.00

Average (area-fraction-weighted) surface energy:
     γ = 0.59, 0.04

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
43 -3 32 0 0 0
-3 13 1 0 0 0
32 1 177 0 0 0
0 0 0 4 0 0
0 0 0 0 44 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
27.6 6.5 -5 0 0 0
6.5 76 -1.8 0 0 0
-5 -1.8 6.6 0 0 0
0 0 0 231.6 0 0
0 0 0 0 22.6 0
0 0 0 0 0 988.4
Shear Modulus GV
23 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
30.10
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
120
U Values
--
Pseudopotentials
VASP PAW: P
Final Energy/Atom
-5.3752 eV
Corrected Energy
-21.5006 eV
-21.5006 eV = -21.5006 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 169539
  • 36441
  • 27847
  • 602907
  • 98119
  • 647886
  • 654168
  • 36432
  • 36433
  • 36434
  • 36435
  • 36436
  • 36437
  • 36438
  • 36439
  • 36440
  • 150873
  • 36442
  • 600027
  • 23836

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)