material

AlP

ID:

mp-8880

DOI:

10.17188/1312803


Tags: Aluminium phosphide

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
-0.608 eV

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

Energy Above Hull / Atom
0.004 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
2.31 g/cm3

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

Decomposes To
AlP
Band Gap
1.961 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

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]
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.001 91.5
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.006 272.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.010 156.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.011 52.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.014 156.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.017 248.4
YAlO3 (mp-3792) <1 1 0> <1 1 1> 0.021 224.5
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.034 272.8
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.035 308.4
PbS (mp-21276) <1 0 0> <1 1 1> 0.038 179.6
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.039 280.3
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.040 52.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.043 170.0
C (mp-48) <1 1 0> <1 0 0> 0.049 99.2
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.051 280.3
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.057 252.3
SiC (mp-7631) <1 0 1> <1 0 1> 0.059 336.4
Si (mp-149) <1 1 1> <0 0 1> 0.061 52.3
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.062 140.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.062 170.0
SiC (mp-7631) <1 0 0> <1 0 1> 0.065 140.2
Cu (mp-30) <1 1 1> <0 0 1> 0.067 91.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.067 52.3
GaN (mp-804) <0 0 1> <0 0 1> 0.071 117.7
InP (mp-20351) <1 1 1> <0 0 1> 0.073 248.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.077 171.8
GaAs (mp-2534) <1 1 1> <0 0 1> 0.078 170.0
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.085 224.3
LaF3 (mp-905) <1 0 1> <0 0 1> 0.086 209.2
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.087 326.9
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.088 223.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.094 326.9
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.097 196.2
Au (mp-81) <1 1 1> <0 0 1> 0.099 91.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.102 148.8
Si (mp-149) <1 0 0> <1 0 0> 0.106 148.8
TiO2 (mp-390) <1 1 1> <0 0 1> 0.111 274.6
InP (mp-20351) <1 0 0> <1 1 1> 0.119 179.6
Te2W (mp-22693) <1 0 0> <1 0 0> 0.125 99.2
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.126 99.2
CsI (mp-614603) <1 1 0> <0 0 1> 0.133 261.5
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.133 140.2
Ag (mp-124) <1 1 0> <0 0 1> 0.133 196.1
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.134 196.2
Mg (mp-153) <1 1 1> <1 0 1> 0.134 336.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.141 143.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.141 124.0
BN (mp-984) <1 1 1> <0 0 1> 0.143 170.0
Au (mp-81) <1 1 0> <0 0 1> 0.144 196.1
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.150 128.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
151 55 41 0 0 0
55 151 41 0 0 0
41 41 169 0 0 0
0 0 0 38 0 0
0 0 0 0 38 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
7.9 -2.5 -1.3 0 0 0
-2.5 7.9 -1.3 0 0 0
-1.3 -1.3 6.6 0 0 0
0 0 0 26.5 0 0
0 0 0 0 26.5 0
0 0 0 0 0 20.9
Shear Modulus GV
47 GPa
Bulk Modulus KV
83 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
83 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
83 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.27

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.04593 0.00000
0.00000 0.00000 0.00000 -0.04593 0.00000 0.00000
-0.07450 -0.07450 0.10089 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.10089 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
8.09 -0.00 0.00
-0.00 8.09 -0.00
-0.00 0.00 8.43
Dielectric Tensor εij (total)
10.27 -0.00 -0.01
-0.00 10.27 0.02
-0.01 0.02 11.03
Polycrystalline dielectric constant εpoly
(electronic contribution)
8.21
Polycrystalline dielectric constant εpoly
(total)
10.52
Refractive Index n
2.86
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Al P
Final Energy/Atom
-5.1850 eV
Corrected Energy
-20.7400 eV
-20.7400 eV = -20.7400 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 67770

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)