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-3.655 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density2.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKAlF4 |
Band Gap6.807 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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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.
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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] |
---|---|---|---|---|
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.000 | 175.8 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.000 | 121.7 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.001 | 175.8 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.002 | 161.7 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.004 | 121.7 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 0.011 | 228.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.012 | 254.1 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 0.014 | 254.1 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 0.014 | 229.8 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.015 | 121.7 |
LaF3 (mp-905) | <1 0 1> | <1 1 1> | 0.017 | 70.7 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.018 | 161.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.018 | 229.8 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.020 | 300.3 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.020 | 346.5 |
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 0.021 | 53.5 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.021 | 121.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.021 | 326.7 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.022 | 228.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.024 | 326.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.025 | 326.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.027 | 161.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.028 | 228.7 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 0> | 0.029 | 196.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 0.030 | 133.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 0.030 | 240.9 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.032 | 326.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 0.033 | 107.1 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 1> | 0.033 | 141.4 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.036 | 231.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 0.040 | 133.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.041 | 228.7 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.041 | 346.5 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.042 | 138.6 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 0.042 | 161.7 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.043 | 207.9 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 1> | 0.045 | 53.5 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.045 | 32.7 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.050 | 148.7 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.051 | 46.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.051 | 148.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 0.053 | 229.8 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.054 | 27.0 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.054 | 196.0 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.054 | 138.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.056 | 254.1 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 0.056 | 141.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.056 | 161.7 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.058 | 326.7 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.060 | 67.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
161 | 17 | 21 | 0 | 0 | 0 |
17 | 161 | 21 | 0 | 0 | 0 |
21 | 21 | 91 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 31 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.4 | -0.5 | -1.4 | 0 | 0 | 0 |
-0.5 | 6.4 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 11.6 | 0 | 0 | 0 |
0 | 0 | 0 | 1473.2 | 0 | 0 |
0 | 0 | 0 | 0 | 1473.2 | 0 |
0 | 0 | 0 | 0 | 0 | 32.6 |
Shear Modulus GV30 GPa |
Bulk Modulus KV59 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR55 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH57 GPa |
Elastic Anisotropy85.58 |
Poisson's Ratio0.37 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.95 | 0.00 | 0.00 |
0.00 | 1.95 | 0.00 |
0.00 | 0.00 | 1.91 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.27 | 0.00 | 0.00 |
0.00 | 11.27 | 0.00 |
0.00 | 0.00 | 9.26 |
Polycrystalline dielectric constant
εpoly∞
1.94
|
Polycrystalline dielectric constant
εpoly
10.60
|
Refractive Index n1.39 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaAlF4 (mp-7723) | 0.1433 | 0.104 | 3 |
AlTlF4 (mp-5606) | 0.1786 | 0.002 | 3 |
RbAlF4 (mp-5479) | 0.1160 | 0.001 | 3 |
RbFeF4 (mp-556646) | 0.2103 | 0.016 | 3 |
AlNF4 (mp-1077280) | 0.1260 | 0.940 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Al F |
Final Energy/Atom-5.4116 eV |
Corrected Energy-32.4696 eV
-32.4696 eV = -32.4696 eV (uncorrected energy)
|
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)