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-3.636 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.075 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. |
Density2.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiF4 |
Band Gap4.346 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 282.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 141.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 312.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 147.0 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 141.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 167.2 |
AlN (mp-661) | <0 0 1> | <1 -1 0> | 187.0 |
AlN (mp-661) | <1 0 1> | <0 1 -1> | 189.3 |
AlN (mp-661) | <1 1 1> | <1 -1 -1> | 190.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 334.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 264.5 |
GaAs (mp-2534) | <1 1 0> | <1 -1 0> | 187.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 117.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 85.1 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 1> | 277.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 267.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 141.8 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 0> | 261.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 132.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 141.0 |
GaN (mp-804) | <1 1 1> | <1 -1 0> | 187.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 238.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 141.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 169.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 220.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 0> | 187.0 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 126.2 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 234.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 0> | 187.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 0> | 187.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 267.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 267.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 255.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 -1> | 284.0 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 188.0 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 157.8 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 264.5 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 200.6 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 159.1 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 249.5 |
CdS (mp-672) | <1 1 1> | <1 -1 0> | 261.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 264.5 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 0> | 187.0 |
LiF (mp-1138) | <1 1 0> | <1 -1 0> | 187.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 176.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 308.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 -1> | 157.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 157.8 |
Te2W (mp-22693) | <1 1 1> | <1 0 -1> | 234.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 169.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
14 | 1 | 7 | -0 | 1 | -0 |
1 | 12 | 1 | -1 | -0 | -0 |
7 | 1 | 50 | 2 | 0 | -0 |
-0 | -1 | 2 | 1 | 0 | 0 |
1 | -0 | 0 | 0 | 9 | -0 |
-0 | -0 | -0 | 0 | -0 | 2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
81.2 | -2.7 | -14.2 | 63.3 | -5.5 | -7.3 |
-2.7 | 86.4 | -4.6 | 84.2 | 2.4 | -1.9 |
-14.2 | -4.6 | 26.7 | -96.1 | 0.3 | 14.2 |
63.3 | 84.2 | -96.1 | 1780.3 | -10.9 | -216.6 |
-5.5 | 2.4 | 0.3 | -10.9 | 107.9 | 8.5 |
-7.3 | -1.9 | 14.2 | -216.6 | 8.5 | 538.1 |
Shear Modulus GV7 GPa |
Bulk Modulus KV10 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR7 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH8 GPa |
Elastic Anisotropy14.31 |
Poisson's Ratio0.28 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-1.87432 | 3.21066 | -0.27214 | -2.04311 | -0.26043 | 1.85255 |
-2.53559 | 4.11243 | -0.31775 | -2.69791 | -0.22050 | 2.02347 |
1.64492 | -2.47728 | 0.22960 | 1.64120 | 0.12796 | -1.29219 |
Piezoelectric Modulus ‖eij‖max8.34462 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.56 | -0.01 | -0.09 |
-0.01 | 2.49 | -0.11 |
-0.09 | -0.11 | 2.30 |
Dielectric Tensor εij (total) |
||
---|---|---|
37.79 | 38.23 | -25.14 |
38.23 | 54.43 | -31.05 |
-25.14 | -31.05 | 22.51 |
Polycrystalline dielectric constant
εpoly∞
2.45
|
Polycrystalline dielectric constant
εpoly
38.24
|
Refractive Index n1.56 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PbWO4 (mp-641415) | 0.5702 | 0.044 | 3 |
OsOF4 (mp-561449) | 0.5048 | 0.011 | 3 |
OsOF4 (mp-558879) | 0.5689 | 0.013 | 3 |
Ba2V2F11 (mvc-10001) | 0.4843 | 0.074 | 3 |
Ba2Mo2F11 (mvc-10034) | 0.5116 | 0.087 | 3 |
BaMgSbF7 (mvc-10357) | 0.4755 | 0.070 | 4 |
BaZnSbF7 (mvc-10400) | 0.4647 | 0.056 | 4 |
BaCaFeF7 (mvc-10626) | 0.5441 | 0.035 | 4 |
BaCaMnF7 (mvc-10628) | 0.5079 | 0.171 | 4 |
Cs2Ca(Cl2O)2 (mp-1079663) | 0.4706 | 0.235 | 4 |
WF4 (mvc-14582) | 0.5390 | 0.060 | 2 |
VF4 (mp-766790) | 0.5480 | 0.046 | 2 |
NbI5 (mp-31487) | 0.5937 | 0.019 | 2 |
VF5 (mp-765932) | 0.5829 | 0.010 | 2 |
VF5 (mp-765783) | 0.5095 | 0.009 | 2 |
KMnH4Cl3O2 (mp-743617) | 0.6652 | 0.000 | 5 |
K2H2IrCl5O (mp-23801) | 0.7358 | 0.002 | 5 |
HgSb4C2(OF11)2 (mp-556903) | 0.7174 | 0.080 | 5 |
H2RhN2Cl5O (mp-706921) | 0.6721 | 0.929 | 5 |
KMnH2OF4 (mp-541666) | 0.7461 | 0.525 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv F |
Final Energy/Atom-6.3519 eV |
Corrected Energy-63.5187 eV
-63.5187 eV = -63.5187 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)