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-3.255 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. |
Density2.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap8.070 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 131.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 143.9 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 324.4 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 131.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 349.4 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 95.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 239.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 239.8 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 191.9 |
BN (mp-984) | <0 0 1> | <0 1 1> | 246.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 191.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 191.9 |
C (mp-48) | <0 0 1> | <1 0 0> | 335.7 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 156.3 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 191.9 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 194.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 305.0 |
TiO2 (mp-390) | <1 0 0> | <0 1 1> | 185.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 191.9 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 239.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 305.0 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 1> | 185.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 191.9 |
TiO2 (mp-390) | <1 1 0> | <1 1 1> | 156.3 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 239.8 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 174.3 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 174.3 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 217.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 217.9 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 217.9 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 259.2 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 130.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 217.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 87.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 239.8 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 239.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 191.9 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 324.0 |
Au (mp-81) | <1 0 0> | <1 1 0> | 259.2 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 0> | 305.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 308.5 |
C (mp-48) | <1 0 0> | <0 1 1> | 246.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 185.1 |
C (mp-48) | <1 1 1> | <1 1 1> | 234.4 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 335.7 |
WS2 (mp-224) | <1 0 1> | <0 1 1> | 185.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 194.4 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 194.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 239.8 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 194.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
62 | 6 | 18 | 0 | 0 | 0 |
6 | 47 | 16 | 0 | 0 | 0 |
18 | 16 | 43 | 0 | 0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.3 | 0.1 | -7.6 | 0 | 0 | 0 |
0.1 | 24.7 | -9.5 | 0 | 0 | 0 |
-7.6 | -9.5 | 29.8 | 0 | 0 | 0 |
0 | 0 | 0 | 78.6 | 0 | 0 |
0 | 0 | 0 | 0 | 78.8 | 0 |
0 | 0 | 0 | 0 | 0 | 228.3 |
Shear Modulus GV13 GPa |
Bulk Modulus KV26 GPa |
Shear Modulus GR10 GPa |
Bulk Modulus KR26 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH26 GPa |
Elastic Anisotropy1.77 |
Poisson's Ratio0.30 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.75 | 0.00 | 0.00 |
0.00 | 1.75 | 0.00 |
0.00 | 0.00 | 1.77 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.76 | 0.00 | 0.00 |
0.00 | 4.98 | 0.00 |
0.00 | 0.00 | 5.36 |
Polycrystalline dielectric constant
εpoly∞
1.75
|
Polycrystalline dielectric constant
εpoly
4.70
|
Refractive Index n1.32 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaSO4 (mp-3082) | 0.3346 | 0.003 | 3 |
NaClO4 (mp-38103) | 0.2892 | 0.004 | 3 |
CaSO4 (mp-4406) | 0.1625 | 0.000 | 3 |
NaClO4 (mp-22968) | 0.0982 | 0.000 | 3 |
BaWO4 (mp-1095315) | 0.3309 | 0.021 | 3 |
CaU(PO4)2 (mp-9360) | 0.3048 | 0.000 | 4 |
Cr2AgBiO8 (mp-565669) | 0.4568 | 0.011 | 4 |
SrTlVO4 (mp-566556) | 0.4507 | 0.000 | 4 |
P2H4PbO4 (mp-24298) | 0.4626 | 0.048 | 4 |
Ca2BAsO8 (mp-1095596) | 0.4100 | 0.242 | 4 |
TlCl2 (mp-27205) | 0.6577 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.6753 | 0.000 | 2 |
InI2 (mp-29312) | 0.6238 | 0.000 | 2 |
InBr2 (mp-568108) | 0.5933 | 0.000 | 2 |
GaCl2 (mp-568848) | 0.5207 | 0.000 | 2 |
KCaNd(PO4)2 (mp-676934) | 0.4292 | 0.000 | 5 |
K2HoPWO8 (mp-565678) | 0.4175 | 0.000 | 5 |
K2YbMoPO8 (mp-565817) | 0.3312 | 0.003 | 5 |
K2BiMoPO8 (mp-566924) | 0.3543 | 0.000 | 5 |
K2BiPWO8 (mp-566769) | 0.3596 | 0.001 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv B F |
Final Energy/Atom-5.5339 eV |
Corrected Energy-70.1030 eV
Uncorrected energy = -66.4070 eV
Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV
Corrected energy = -70.1030 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)