material

AlPO4

ID:

mp-545974

DOI:

10.17188/1267133


Tags: Aluminium phosphate(V) - tridymite

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
-3.128 eV

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

Energy Above Hull / Atom
0.010 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
1.88 g/cm3

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

Decomposes To
AlPO4
Band Gap
5.323 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]
Ge (mp-32) <1 1 1> <0 0 1> 0.000 172.6
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.000 345.2
BN (mp-984) <1 0 1> <0 0 1> 0.009 221.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.014 295.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.014 295.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.015 295.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.015 221.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.017 172.6
Cu (mp-30) <1 1 1> <0 0 1> 0.018 295.9
SiC (mp-11714) <1 1 0> <1 0 0> 0.020 325.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.029 172.6
SiC (mp-8062) <1 1 0> <1 0 0> 0.031 325.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.031 139.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.031 161.1
GaSe (mp-1943) <0 0 1> <1 0 1> 0.042 263.2
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.042 161.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.042 172.6
ZnO (mp-2133) <1 0 0> <1 0 0> 0.043 139.5
ZnO (mp-2133) <1 1 1> <1 1 1> 0.045 252.7
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.045 325.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.050 320.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.059 24.7
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.063 241.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.067 241.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.067 24.7
C (mp-66) <1 1 0> <1 1 0> 0.070 161.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.071 74.0
CdS (mp-672) <1 0 0> <1 0 0> 0.072 232.5
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.073 221.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.087 98.6
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.088 320.6
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.089 139.5
Al (mp-134) <1 1 0> <0 0 1> 0.090 369.9
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.091 320.6
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.093 252.7
Mg (mp-153) <0 0 1> <0 0 1> 0.097 221.9
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.113 369.9
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.118 320.6
SiC (mp-11714) <1 1 1> <0 0 1> 0.118 271.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.121 232.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.123 232.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.127 232.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.141 279.0
SiC (mp-7631) <1 1 0> <0 0 1> 0.144 246.6
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.146 49.3
Te2W (mp-22693) <0 1 1> <1 0 0> 0.150 232.5
GaN (mp-804) <0 0 1> <0 0 1> 0.152 172.6
Ni (mp-23) <1 0 0> <1 0 0> 0.152 186.0
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.154 161.1
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.156 271.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
178 104 82 0 0 0
104 178 82 0 0 0
82 82 199 0 0 0
0 0 0 33 0 0
0 0 0 0 33 0
0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
9.1 -4.4 -1.9 0 0 0
-4.4 9.1 -1.9 0 0 0
-1.9 -1.9 6.6 0 0 0
0 0 0 30.2 0 0
0 0 0 0 30.2 0
0 0 0 0 0 27
Shear Modulus GV
40 GPa
Bulk Modulus KV
121 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
121 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
121 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.36

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.18034 0.00000
0.00000 0.00000 0.00000 -0.18034 0.00000 0.00000
-0.18290 -0.18290 0.36332 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.36332 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
76
U Values
--
Pseudopotentials
VASP PAW: O P O Al P O Al O
Final Energy/Atom
-7.4760 eV
Corrected Energy
-95.3306 eV
-95.3306 eV = -89.7123 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 279582

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)