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-0.189 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. |
Density7.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.004 | 172.3 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.004 | 153.1 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 0.006 | 304.1 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.006 | 210.5 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.007 | 210.5 |
InSb (mp-20012) | <1 1 1> | <1 0 0> | 0.009 | 304.1 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.013 | 172.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 0.013 | 332.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.015 | 76.6 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.022 | 140.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.027 | 95.7 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 0.028 | 192.5 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.029 | 93.6 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.030 | 117.0 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 0.037 | 192.5 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 0.038 | 131.8 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 0.039 | 192.5 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.041 | 117.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 0.042 | 241.8 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 0.046 | 332.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 0.048 | 153.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 0.048 | 219.7 |
WS2 (mp-224) | <1 0 1> | <0 1 1> | 0.048 | 320.5 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.050 | 128.4 |
InSb (mp-20012) | <1 1 0> | <1 1 1> | 0.050 | 186.8 |
CdTe (mp-406) | <1 1 0> | <1 1 1> | 0.052 | 186.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 0.053 | 153.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.057 | 241.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.059 | 280.7 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.061 | 172.3 |
LaF3 (mp-905) | <1 0 0> | <0 1 1> | 0.071 | 320.5 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 1> | 0.074 | 211.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.075 | 304.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 0.076 | 65.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 0.076 | 109.8 |
TiO2 (mp-390) | <1 1 0> | <0 1 0> | 0.086 | 263.6 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 0.089 | 320.5 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 0.089 | 174.8 |
C (mp-48) | <1 1 0> | <0 1 0> | 0.091 | 65.9 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 0.093 | 29.1 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 1> | 0.099 | 224.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 0.100 | 219.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.100 | 160.4 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 0.100 | 325.4 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 0.101 | 90.7 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.104 | 241.8 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 0.105 | 90.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 0.109 | 131.8 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.110 | 93.6 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.114 | 160.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
185 | 125 | 84 | 0 | 0 | 0 |
125 | 195 | 76 | 0 | 0 | 0 |
84 | 76 | 247 | 0 | 0 | 0 |
0 | 0 | 0 | 44 | 0 | 0 |
0 | 0 | 0 | 0 | 51 | 0 |
0 | 0 | 0 | 0 | 0 | 33 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10 | -5.7 | -1.6 | 0 | 0 | 0 |
-5.7 | 9.1 | -0.8 | 0 | 0 | 0 |
-1.6 | -0.8 | 4.9 | 0 | 0 | 0 |
0 | 0 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 19.6 | 0 |
0 | 0 | 0 | 0 | 0 | 30.5 |
Shear Modulus GV48 GPa |
Bulk Modulus KV133 GPa |
Shear Modulus GR43 GPa |
Bulk Modulus KR133 GPa |
Shear Modulus GVRH46 GPa |
Bulk Modulus KVRH133 GPa |
Elastic Anisotropy0.61 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2560 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1973 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3966 | 0.193 | 4 |
Li2Mg (mp-1094586) | 0.0129 | 0.011 | 2 |
CdAg3 (mp-865910) | 0.0128 | 0.006 | 2 |
Mg3Cd (mp-30490) | 0.0126 | 0.000 | 2 |
Hf3Mg (mp-1094259) | 0.0123 | 0.107 | 2 |
LiMg3 (mp-1094596) | 0.0117 | 0.028 | 2 |
Rb (mp-975129) | 0.0201 | 0.010 | 1 |
Sb (mp-80) | 0.0189 | 0.290 | 1 |
Co (mp-987206) | 0.0208 | 0.000 | 1 |
Tl (mp-82) | 0.0191 | 0.003 | 1 |
Re (mp-8) | 0.0191 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Cu_pv |
Final Energy/Atom-4.2002 eV |
Corrected Energy-33.6019 eV
-33.6019 eV = -33.6019 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)