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-0.657 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. |
Density1.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.186 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.000 | 189.7 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 0.003 | 217.7 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 0.003 | 135.5 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.005 | 119.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 0.005 | 307.5 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.006 | 159.8 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 0.006 | 217.7 |
C (mp-66) | <1 1 0> | <0 1 0> | 0.007 | 72.6 |
Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | 0.007 | 147.5 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.009 | 189.7 |
GaSb (mp-1156) | <1 1 0> | <0 1 0> | 0.010 | 217.7 |
ZnTe (mp-2176) | <1 1 0> | <0 1 0> | 0.011 | 217.7 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.012 | 168.6 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.013 | 119.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 0.015 | 217.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 0.015 | 295.1 |
Al (mp-134) | <1 0 0> | <1 1 1> | 0.016 | 307.5 |
TiO2 (mp-390) | <1 1 1> | <0 1 0> | 0.016 | 217.7 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 0.017 | 90.4 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 0.017 | 217.7 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.017 | 159.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.019 | 159.8 |
Ga2O3 (mp-886) | <1 1 1> | <0 1 1> | 0.020 | 256.6 |
BN (mp-984) | <1 0 0> | <1 0 1> | 0.022 | 135.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 1> | 0.024 | 307.5 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 0.025 | 160.4 |
SiC (mp-11714) | <1 1 1> | <0 1 0> | 0.028 | 217.7 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.029 | 105.4 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.029 | 159.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.030 | 105.4 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.030 | 279.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 0.030 | 135.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.031 | 63.2 |
GaSe (mp-1943) | <1 0 1> | <1 1 1> | 0.039 | 205.0 |
WS2 (mp-224) | <0 0 1> | <0 1 1> | 0.042 | 160.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 0.042 | 160.4 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 0.043 | 279.7 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.045 | 159.8 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 0.045 | 128.3 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.047 | 159.8 |
BN (mp-984) | <1 0 1> | <0 1 1> | 0.047 | 224.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.048 | 168.6 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.048 | 159.8 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 0.051 | 290.2 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.053 | 295.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.054 | 105.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 0.057 | 160.4 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.058 | 274.0 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.060 | 186.8 |
Al2O3 (mp-1143) | <1 1 1> | <0 1 1> | 0.061 | 224.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
87 | 23 | 19 | 0 | 0 | 0 |
23 | 96 | 30 | 0 | 0 | 0 |
19 | 30 | 94 | 0 | 0 | 0 |
0 | 0 | 0 | 27 | 0 | 0 |
0 | 0 | 0 | 0 | 33 | 0 |
0 | 0 | 0 | 0 | 0 | 35 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.6 | -2.5 | -1.8 | 0 | 0 | 0 |
-2.5 | 12.1 | -3.3 | 0 | 0 | 0 |
-1.8 | -3.3 | 12.1 | 0 | 0 | 0 |
0 | 0 | 0 | 37.6 | 0 | 0 |
0 | 0 | 0 | 0 | 30.5 | 0 |
0 | 0 | 0 | 0 | 0 | 28.8 |
Shear Modulus GV32 GPa |
Bulk Modulus KV47 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR46 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH47 GPa |
Elastic Anisotropy0.07 |
Poisson's Ratio0.22 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.44 | 0.00 | 0.00 |
0.00 | 4.58 | 0.00 |
0.00 | 0.00 | 4.34 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.76 | 0.00 | 0.00 |
0.00 | 11.86 | 0.00 |
0.00 | 0.00 | 11.13 |
Polycrystalline dielectric constant
εpoly∞
4.45
|
Polycrystalline dielectric constant
εpoly
11.58
|
Refractive Index n2.11 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrCaSi (mp-7084) | 0.1600 | 0.000 | 3 |
KRbS (mp-28760) | 0.0992 | 0.008 | 3 |
SrCaSn (mp-20726) | 0.1738 | 0.000 | 3 |
SrCaGe (mp-12418) | 0.1548 | 0.000 | 3 |
SrCaPb (mp-21166) | 0.1785 | 0.000 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.5581 | 0.000 | 4 |
Na2LiGaAs2 (mp-9722) | 0.5108 | 0.000 | 4 |
KNa4SnSb3 (mp-6758) | 0.5116 | 0.005 | 4 |
K3Na2SnBi3 (mp-568329) | 0.5601 | 0.000 | 4 |
K2NaInSb2 (mp-505767) | 0.5764 | 0.000 | 4 |
YbH2 (mp-864603) | 0.1277 | 0.000 | 2 |
SrH2 (mp-23714) | 0.0376 | 0.000 | 2 |
Na2S (mp-556978) | 0.2477 | 0.040 | 2 |
Co2P (mp-22204) | 0.2401 | 0.000 | 2 |
BaH2 (mp-23715) | 0.1232 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv H |
Final Energy/Atom-3.4850 eV |
Corrected Energy-41.8204 eV
-41.8204 eV = -41.8204 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)