material

AlPO4
ID:

mp-7848
DOI:

10.17188/1307749

Tags: Aluminium phosphate(V)

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
NM
Formation Energy / Atom
-3.131 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
2.10 g/cm3

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

Decomposes To
Stable
Band Gap
5.821 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
I4 [82]
Hall
I 4
Point Group
4
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 24511 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.000 160.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.001 129.2
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.001 91.7
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.003 129.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.005 129.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.008 129.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.009 129.2
GaTe (mp-542812) <1 0 0> <1 1 1> 0.009 178.4
Al (mp-134) <1 0 0> <0 0 1> 0.013 129.2
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.014 206.7
GaN (mp-804) <1 0 1> <0 0 1> 0.014 284.2
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.015 180.9
KCl (mp-23193) <1 0 0> <0 0 1> 0.015 206.7
C (mp-66) <1 0 0> <0 0 1> 0.015 25.8
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.016 51.7
Ni (mp-23) <1 0 0> <0 0 1> 0.019 206.7
KCl (mp-23193) <1 1 0> <1 0 1> 0.019 229.3
Cu (mp-30) <1 0 0> <0 0 1> 0.019 25.8
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.025 227.3
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.031 189.4
WS2 (mp-224) <1 1 0> <1 1 1> 0.033 237.9
WS2 (mp-224) <1 0 0> <1 1 0> 0.038 321.4
BN (mp-984) <1 1 1> <1 0 0> 0.038 303.1
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.039 232.6
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.040 129.2
SiC (mp-11714) <1 1 0> <1 0 1> 0.040 275.1
C (mp-66) <1 1 0> <1 0 1> 0.044 91.7
Mg (mp-153) <1 0 1> <0 0 1> 0.046 284.2
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.048 340.9
BN (mp-984) <1 0 1> <0 0 1> 0.049 258.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.056 129.2
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.056 275.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.057 214.3
GaTe (mp-542812) <0 0 1> <1 1 1> 0.059 297.4
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.060 227.3
AlN (mp-661) <1 1 0> <1 0 1> 0.061 137.6
CdS (mp-672) <1 0 0> <0 0 1> 0.062 284.2
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.063 232.6
InAs (mp-20305) <1 1 0> <1 0 1> 0.063 275.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.065 129.2
Te2W (mp-22693) <0 1 0> <1 0 1> 0.069 321.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.072 129.2
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.073 107.1
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.073 275.1
Au (mp-81) <1 0 0> <1 0 0> 0.073 227.3
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.074 284.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.087 103.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.088 113.6
WS2 (mp-224) <1 0 1> <1 0 0> 0.090 227.3
Ag (mp-124) <1 0 0> <1 0 0> 0.091 227.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
73 -22 18 0 0 3
-22 73 18 0 0 -3
18 18 66 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
3 -3 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
17.5 6.9 -6.8 0.0 -0.0 -1.4
6.9 17.5 -6.8 0.0 0.0 1.4
-6.8 -6.8 18.9 -0.0 -0.0 0.0
0.0 0.0 -0.0 42.5 0.0 0.0
-0.0 0.0 -0.0 0.0 42.5 0.0
-1.4 1.4 0.0 0.0 0.0 45.5
Shear Modulus GV
27 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
25 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
0.81
Poisson's Ratio
0.13

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.04157 -0.11499 0.00000
0.00000 0.00000 0.00000 0.11499 -0.04157 0.00000
-0.27671 0.27671 0.00000 0.00000 0.00000 -0.16156
Piezoelectric Modulus ‖eij‖max
0.42336 C/m2
Crystallographic Direction vmax
-0.00000
0.00000
-1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
2.13 0.00 0.00
0.00 2.13 -0.00
0.00 -0.00 2.14
Dielectric Tensor εij (total)
3.73 0.00 0.00
0.00 3.73 -0.00
0.00 -0.00 3.85
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
2.14
Polycrystalline dielectric constant εpoly
(total)
3.77
Refractive Index n
1.46
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlPO4 (mp-3955) 0.0843 0.009 3
AlPO4 (mp-4051) 0.0832 0.002 3
VBO4 (mp-778780) 0.1600 0.000 3
AlPO4 (mp-555941) 0.1495 0.011 3
AlPO4 (mp-5331) 0.0844 0.009 3
CsBeAsO4 (mp-9113) 0.7010 0.000 4
KSi2BO6 (mp-1019889) 0.7433 0.000 4
Cs2MgSi5O12 (mp-1019610) 0.6844 0.000 4
TiO2 (mp-553432) 0.2610 0.049 2
SiO2 (mp-7000) 0.2751 0.011 2
SiO2 (mp-12787) 0.2901 0.010 2
BeF2 (mp-15951) 0.2636 0.000 2
SiO2 (mp-6930) 0.2737 0.010 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1002/anie.200250452
Al(NO3)39H2O (3 g) and (NH4)2HPO4 (1 g) were dissolved in distilled water until a white suspension (of AlPO4 nanoparticles) was obtained. LiCoO2 powders (with an average particle size of 10 m) wer [...]
10.1002/app.34695
2,2-Bis(4-cyanatophenyl) isopropylidene (CE) was brought from Shangyu Chemical Ltd. of Zhejiang in China. Bisphenol-A diglycidyl ether (E51) was made by Sanmu Group of Jiangsu in China, its epoxy val [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition AlPO4.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Al P O
Final Energy/Atom
-7.4879 eV
Corrected Energy
-47.6755 eV
Uncorrected energy = -44.9275 eV Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV Corrected energy = -47.6755 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 24511
Submitted by
User remarks:
  • Aluminium phosphate(V)

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)