material

AlPO4

ID:

mp-5724

DOI:

10.17188/1276400


Tags: Aluminium phosphate(V) - HT

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
-3.136 eV

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

Energy Above Hull / Atom
0.003 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
2.08 g/cm3

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

Decomposes To
AlPO4
Band Gap
5.667 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
P21 [4]
Hall
P 2yb
Point Group
2
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material
  • 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]
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.002 43.2
SrTiO3 (mp-4651) <1 1 0> <1 1 1> 0.002 312.2
PbS (mp-21276) <1 0 0> <0 0 1> 0.006 216.1
GaP (mp-2490) <1 1 0> <0 1 0> 0.009 298.6
LiGaO2 (mp-5854) <0 0 1> <0 1 1> 0.010 195.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.011 216.1
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.012 137.8
YVO4 (mp-19133) <1 1 0> <0 1 1> 0.012 195.7
C (mp-66) <1 1 1> <1 0 1> 0.013 223.8
Si (mp-149) <1 1 0> <0 1 0> 0.014 298.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.014 259.3
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.014 86.4
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.015 298.6
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.016 223.8
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.016 298.6
Cu (mp-30) <1 0 0> <0 0 1> 0.017 129.6
Cu (mp-30) <1 1 1> <1 0 1> 0.018 223.8
CsI (mp-614603) <1 0 0> <1 1 1> 0.019 312.2
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.021 298.6
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.023 216.1
C (mp-48) <0 0 1> <0 1 1> 0.023 146.8
AlN (mp-661) <1 1 1> <1 1 -1> 0.023 198.9
GaN (mp-804) <1 1 1> <0 1 1> 0.024 244.7
KTaO3 (mp-3614) <1 1 1> <0 1 1> 0.025 195.7
DyScO3 (mp-31120) <1 1 0> <1 1 1> 0.025 312.2
C (mp-66) <1 0 0> <0 0 1> 0.030 129.6
Te2Mo (mp-602) <1 0 1> <0 1 0> 0.031 275.6
InP (mp-20351) <1 0 0> <0 0 1> 0.031 216.1
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.032 114.8
InAs (mp-20305) <1 0 0> <0 1 0> 0.032 114.8
TePb (mp-19717) <1 0 0> <0 1 0> 0.032 344.5
Al (mp-134) <1 1 1> <0 1 1> 0.034 195.7
Al2O3 (mp-1143) <1 0 0> <1 1 -1> 0.035 248.6
GaSe (mp-1943) <0 0 1> <0 1 1> 0.036 293.6
MgO (mp-1265) <1 1 0> <0 0 1> 0.037 302.5
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.038 137.8
SiC (mp-8062) <1 0 0> <1 1 1> 0.039 78.0
TbScO3 (mp-31119) <1 1 0> <1 1 1> 0.040 312.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.043 259.3
LiGaO2 (mp-5854) <0 1 0> <0 1 1> 0.043 97.9
CdSe (mp-2691) <1 0 0> <0 1 0> 0.045 114.8
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.045 275.6
NdGaO3 (mp-3196) <1 1 0> <1 1 1> 0.047 312.2
GaSb (mp-1156) <1 0 0> <0 1 0> 0.051 114.8
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.053 223.8
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.054 344.5
Mg (mp-153) <1 0 1> <0 0 1> 0.058 129.6
CdS (mp-672) <1 0 1> <0 0 1> 0.059 129.6
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.059 160.8
PbSe (mp-2201) <1 0 0> <0 1 0> 0.061 114.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
62 14 -1 0 -4 0
14 64 -9 0 -15 0
-1 -9 55 0 2 0
0 0 0 18 0 1
-4 -15 2 0 25 0
0 0 0 1 0 25
Compliance Tensor Sij (10-12Pa-1)
16.9 -3.5 -0.4 0 0.9 0
-3.5 19.2 2.7 0 10.6 0
-0.4 2.7 18.5 0 0 0
0 0 0 57.1 0 -1.7
0.9 10.6 0 0 46.9 0
0 0 0 -1.7 0 39.7
Shear Modulus GV
25 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
0.63
Poisson's Ratio
0.07

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.00637 0.00000 -0.04606
-0.13812 0.17115 -0.04091 0.00000 0.05005 0.00000
0.00000 0.00000 0.00000 -0.10748 0.00000 -0.05241
Piezoelectric Modulus ‖eijmax
0.17115 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: O Al P
Final Energy/Atom
-7.4835 eV
Corrected Energy
-95.4201 eV
-95.4201 eV = -89.8018 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 417474
  • 417475
  • 280772
  • 280773

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)