material

AlP

ID:

mp-997569

DOI:

10.17188/1317247


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
Non-magnetic
Formation Energy / Atom
0.055 eV

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

Energy Above Hull / Atom
0.668 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
0.53 g/cm3

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

Decomposes To
AlP
Band Gap
2.163 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
P4/mbm [127]
Hall
-P 4 2ab
Point Group
4/mmm
Crystal System
tetragonal

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) <0 0 1> <0 0 1> 240.2
LiF (mp-1138) <1 0 0> <0 0 1> 300.2
MgF2 (mp-1249) <1 1 1> <1 1 0> 265.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 180.1
GaP (mp-2490) <1 1 0> <0 0 1> 300.2
Si (mp-149) <1 0 0> <0 0 1> 60.0
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 223.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 60.0
Ge (mp-32) <1 0 0> <0 0 1> 300.2
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 223.1
CaF2 (mp-2741) <1 1 0> <0 0 1> 300.2
C (mp-48) <1 1 0> <0 0 1> 300.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 188.0
SiC (mp-7631) <1 0 1> <0 0 1> 240.2
CdS (mp-672) <1 0 1> <1 0 1> 223.1
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 300.2
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 223.1
GaAs (mp-2534) <1 0 0> <0 0 1> 300.2
MgF2 (mp-1249) <1 1 0> <1 0 0> 282.1
GaP (mp-2490) <1 0 0> <0 0 1> 60.0
ZnO (mp-2133) <1 0 1> <1 0 0> 282.1
WS2 (mp-224) <0 0 1> <1 0 0> 282.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 282.1
ZnSe (mp-1190) <1 0 0> <0 0 1> 300.2
TeO2 (mp-2125) <1 0 0> <1 0 0> 282.1
BN (mp-984) <1 1 1> <0 0 1> 240.2
CdS (mp-672) <1 0 0> <1 1 1> 145.9
Mg (mp-153) <0 0 1> <1 0 0> 282.1
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 223.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 60.0
Si (mp-149) <1 1 0> <0 0 1> 300.2
CeO2 (mp-20194) <1 1 0> <0 0 1> 300.2
GaTe (mp-542812) <1 0 0> <1 1 0> 133.0
TiO2 (mp-390) <1 0 0> <0 0 1> 300.2
GaSe (mp-1943) <1 0 0> <1 0 0> 282.1
GaSe (mp-1943) <1 0 1> <1 0 0> 282.1
TiO2 (mp-2657) <1 1 1> <1 1 0> 265.9
LaAlO3 (mp-2920) <1 0 0> <1 1 1> 145.9
Au (mp-81) <1 0 0> <1 0 0> 282.1
GaSe (mp-1943) <0 0 1> <0 0 1> 300.2
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 282.1
CsI (mp-614603) <1 1 0> <1 1 0> 265.9
TiO2 (mp-2657) <1 0 0> <0 0 1> 180.1
InAs (mp-20305) <1 0 0> <0 0 1> 300.2
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 60.0
MgO (mp-1265) <1 0 0> <0 0 1> 240.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 300.2
Ag (mp-124) <1 0 0> <0 0 1> 300.2
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 223.1
YAlO3 (mp-3792) <1 0 1> <0 0 1> 300.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
42 33 -0 0 0 0
33 42 -0 0 0 0
-0 -0 -0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
65.1 -51.8 -3.7 0 0 0
-51.8 65.1 -3.7 0 0 0
-3.7 -3.7 -14295.8 0 0 0
0 0 0 12832.7 0 0
0 0 0 0 12832.7 0
0 0 0 0 0 56.6
Shear Modulus GV
7 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
-0 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
-196.35
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SnO (mp-545552) 0.6994 0.073 2
BN (mp-569655) 0.2591 0.324 2
C3N (mp-1014324) 0.3150 0.516 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: Al P
Final Energy/Atom
-4.5212 eV
Corrected Energy
-36.1698 eV
-36.1698 eV = -36.1698 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)