material

AlPO4

ID:

mp-3955

DOI:

10.17188/1207674


Tags: Aluminium phosphate(V) - alpha Berlinite

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
-3.130 eV

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

Energy Above Hull / Atom
0.009 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
2.46 g/cm3

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

Decomposes To
AlPO4
Band Gap
5.612 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
P3221 [154]
Hall
P 32 2"
Point Group
32
Crystal System
trigonal

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-66) <1 1 1> <0 0 1> 0.000 22.1
CdS (mp-672) <0 0 1> <0 0 1> 0.000 199.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.000 22.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.001 88.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.001 66.4
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.001 303.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.001 154.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.001 66.4
Si (mp-149) <1 1 1> <0 0 1> 0.002 154.9
C (mp-66) <1 0 0> <0 0 1> 0.002 243.4
GaN (mp-804) <1 1 0> <1 1 0> 0.004 293.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.007 199.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.008 66.4
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.008 195.5
BN (mp-984) <1 0 1> <0 0 1> 0.012 243.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.013 66.4
AlN (mp-661) <0 0 1> <0 0 1> 0.017 265.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.018 66.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.018 66.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.019 199.2
BN (mp-984) <1 0 0> <0 0 1> 0.020 154.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.021 66.4
BN (mp-984) <0 0 1> <0 0 1> 0.022 22.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.023 66.4
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.028 354.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.029 154.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.030 22.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.031 265.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.032 287.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.033 354.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.035 287.7
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.037 225.7
Ag (mp-124) <1 1 1> <0 0 1> 0.040 88.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.044 154.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.045 154.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.047 154.9
Mg (mp-153) <1 1 0> <1 1 0> 0.049 293.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.049 287.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.051 287.7
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.052 181.9
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.052 376.2
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.056 199.2
LiF (mp-1138) <1 1 0> <0 0 1> 0.059 354.1
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.060 154.9
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.061 88.5
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.061 293.2
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.062 169.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.062 287.7
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.065 282.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.066 154.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
70 2 12 12 0 0
2 70 12 -12 0 0
12 12 77 0 0 0
12 -12 0 41 0 0
0 0 0 0 41 12
0 0 0 0 12 34
Compliance Tensor Sij (10-12Pa-1)
15.6 -0.9 -2.2 -4.7 0 0
-0.9 15.6 -2.2 4.7 0 0
-2.2 -2.2 13.7 0 0 0
-4.7 4.7 0 27.3 0 0
0 0 0 0 27.3 -9.5
0 0 0 0 -9.5 32.9
Shear Modulus GV
36 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
29 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
0.53
Poisson's Ratio
0.08

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: O Al P
Final Energy/Atom
-7.4773 eV
Corrected Energy
-143.0196 eV
-143.0196 eV = -134.5922 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 50108

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)