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-2.902 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.896 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 317.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 137.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 228.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 91.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 126.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 94.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 228.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 228.9 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 234.7 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 244.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 228.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 137.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 190.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 312.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 94.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 282.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 137.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 137.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 228.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 228.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 45.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 113.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 228.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 228.9 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 244.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 274.7 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 234.7 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 156.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 63.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 274.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 113.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 183.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 183.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 274.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 228.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 137.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 228.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 253.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 137.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 190.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 137.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 94.1 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 113.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 183.1 |
MoS2 (mp-1434) | <1 1 1> | <0 1 1> | 234.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 274.7 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 104.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 45.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 188.2 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 63.4 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.05854 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.09497 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.01262 |
Piezoelectric Modulus ‖eij‖max0.09497 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.11 | 0.00 | 0.00 |
0.00 | 2.24 | 0.00 |
0.00 | 0.00 | 2.20 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.85 | 0.00 | 0.00 |
0.00 | 8.27 | 0.00 |
0.00 | 0.00 | 6.24 |
Polycrystalline dielectric constant
εpoly∞
2.19
|
Polycrystalline dielectric constant
εpoly
6.45
|
Refractive Index n1.48 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li4Bi2S7 (mp-753429) | 0.5464 | 0.063 | 3 |
Y3TaO7 (mp-675821) | 0.5254 | 0.120 | 3 |
Y2GeO5 (mp-754236) | 0.5857 | 0.122 | 3 |
Ca(BiO2)2 (mvc-7276) | 0.4938 | 0.022 | 3 |
ZnSnBiO5 (mvc-7468) | 0.5366 | 0.124 | 4 |
ZnCuBiO5 (mvc-7505) | 0.5815 | 0.152 | 4 |
MgCuBiO5 (mvc-7427) | 0.5109 | 0.126 | 4 |
MgNiBiO5 (mvc-7948) | 0.5516 | 0.333 | 4 |
ZnNiBiO5 (mvc-7971) | 0.6053 | 0.325 | 4 |
Ti4O7 (mp-778663) | 0.7226 | 0.092 | 2 |
Li3As7 (mp-680395) | 0.7275 | 0.001 | 2 |
MgSi2 (mp-1073644) | 0.7383 | 0.163 | 2 |
Sr2AlCu2AgO7 (mvc-296) | 0.7372 | 0.118 | 5 |
NaLiV(OF)2 (mp-764851) | 0.6912 | 0.078 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Sb F |
Final Energy/Atom-4.6340 eV |
Corrected Energy-157.5285 eV
Uncorrected energy = -148.2885 eV
Composition-based energy adjustment (-0.462 eV/atom x 20.0 atoms) = -9.2400 eV
Corrected energy = -157.5285 eV
|
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)