Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.120 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 eVThe 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. |
Density1.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlPO4 |
Band Gap5.325 eVIn 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. |
Hermann MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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 |
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 | -0.0 | -0.0 |
-4.4 | 9.1 | -1.9 | -0.0 | -0.0 | -0.0 |
-1.9 | -1.9 | 6.6 | 0.0 | 0.0 | 0.0 |
-0.0 | -0.0 | 0.0 | 30.2 | -0.0 | 0.0 |
-0.0 | -0.0 | 0.0 | -0.0 | 30.2 | -0.0 |
-0.0 | -0.0 | 0.0 | 0.0 | -0.0 | 27.0 |
Shear Modulus GV40 GPa |
Bulk Modulus KV121 GPa |
Shear Modulus GR38 GPa |
Bulk Modulus KR121 GPa |
Shear Modulus GVRH39 GPa |
Bulk Modulus KVRH121 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.36 |
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 ‖eij‖max0.44599 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.01 | -0.00 | 0.00 |
-0.00 | 2.01 | 0.00 |
0.00 | 0.00 | 2.02 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.61 | -0.00 | 0.00 |
-0.00 | 3.61 | 0.00 |
0.00 | 0.00 | 3.64 |
Polycrystalline dielectric constant
εpoly∞
2.01
|
Polycrystalline dielectric constant
εpoly
3.62
|
Refractive Index n1.42 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Be(CN)2 (mp-35687) | 0.3660 | 0.226 | 3 |
Zn(CN)2 (mp-35751) | 0.4060 | 0.254 | 3 |
Zn(CN)2 (mp-5245) | 0.3891 | 0.255 | 3 |
Mg2ZnN2 (mp-1029265) | 0.3657 | 1.954 | 3 |
ZnSO4 (mp-545756) | 0.4464 | 0.038 | 3 |
LiB(CN)4 (mp-13590) | 0.4541 | 0.336 | 4 |
CuB(CN)4 (mp-13589) | 0.4186 | 0.351 | 4 |
CuCSN (mp-672285) | 0.5008 | 0.157 | 4 |
CuCSN (mp-559044) | 0.4983 | 0.157 | 4 |
LiCo(CO)4 (mp-18939) | 0.3839 | 0.407 | 4 |
SiO2 (mp-7087) | 0.3272 | 0.012 | 2 |
SiO2 (mp-8352) | 0.3363 | 0.012 | 2 |
CrN2 (mp-1014373) | 0.3363 | 0.342 | 2 |
Hg2N (mp-1077346) | 0.3363 | 0.716 | 2 |
CeSe2 (mp-1080249) | 0.3363 | 0.528 | 2 |
C (mp-1095534) | 0.5055 | 1.121 | 1 |
C (mp-1095633) | 0.6512 | 0.997 | 1 |
Explore more synthesis descriptions for materials of composition AlPO4.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al P O |
Final Energy/Atom-7.4773 eV |
Corrected Energy-95.3454 eV
-95.3454 eV = -89.7271 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
|
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)