material

AlP

ID:

mp-1550

DOI:

10.17188/1191200


Tags: Aluminum phosphide 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
-0.613 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
2.30 g/cm3

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

Decomposes To
Stable
Band Gap
1.630 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

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]
GaP (mp-2490) <1 0 0> <1 0 0> 0.000 30.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.000 42.9
GaP (mp-2490) <1 1 1> <1 1 1> 0.000 52.5
C (mp-66) <1 1 0> <1 1 0> 0.000 343.1
Ag (mp-124) <1 1 1> <1 1 1> 0.001 210.1
C (mp-48) <1 1 0> <1 1 0> 0.004 300.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.007 30.3
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.007 42.9
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.007 52.5
Au (mp-81) <1 1 1> <1 1 1> 0.011 210.1
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.017 128.7
Cu (mp-30) <1 1 1> <1 1 1> 0.026 157.6
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.027 210.1
WS2 (mp-224) <0 0 1> <1 0 0> 0.028 212.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.029 212.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.029 42.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.039 151.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.043 257.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.047 210.1
Mg (mp-153) <1 1 1> <1 1 0> 0.048 300.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.051 151.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.054 333.6
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.054 212.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.055 60.7
Mg (mp-153) <0 0 1> <1 0 0> 0.058 212.3
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.059 257.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.067 151.6
C (mp-48) <1 0 0> <1 1 0> 0.071 171.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.079 128.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.087 91.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.088 171.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.088 151.6
KCl (mp-23193) <1 1 1> <1 1 1> 0.090 210.1
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.098 210.1
Si (mp-149) <1 0 0> <1 0 0> 0.120 30.3
GaN (mp-804) <1 0 0> <1 0 0> 0.126 273.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.126 151.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.129 30.3
Al (mp-134) <1 1 0> <1 1 0> 0.130 257.3
Si (mp-149) <1 1 0> <1 1 0> 0.130 42.9
Ni (mp-23) <1 0 0> <1 0 0> 0.130 60.7
Si (mp-149) <1 1 1> <1 1 1> 0.133 52.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.135 242.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.138 42.9
CdS (mp-672) <1 0 1> <1 0 0> 0.139 363.9
Mg (mp-153) <1 1 0> <1 1 0> 0.140 85.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.141 242.6
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.142 242.6
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.142 52.5
ZnO (mp-2133) <1 1 1> <1 1 0> 0.143 343.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
128 64 64 0 0 0
64 128 64 0 0 0
64 64 128 0 0 0
0 0 0 61 0 0
0 0 0 0 61 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
11.7 -3.9 -3.9 0 0 0
-3.9 11.7 -3.9 0 0 0
-3.9 -3.9 11.7 0 0 0
0 0 0 16.3 0 0
0 0 0 0 16.3 0
0 0 0 0 0 16.3
Shear Modulus GV
50 GPa
Bulk Modulus KV
85 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
85 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
85 GPa
Elastic Anisotropy
0.53
Poisson's Ratio
0.27

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.00062 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00062 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00062
Piezoelectric Modulus ‖eijmax
0.00036 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al P
Final Energy/Atom
-5.1892 eV
Corrected Energy
-10.3784 eV
-10.3784 eV = -10.3784 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 600517
  • 67783
  • 52649
  • 24490
  • 609019
  • 609021

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)