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-0.794 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. |
Density7.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.161 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
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 | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 236.7 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 131.6 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 263.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 244.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 304.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 176.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 236.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 163.2 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 236.7 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 236.7 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 101.5 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 338.2 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 176.7 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 270.6 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 270.6 |
C (mp-48) | <1 0 0> | <0 1 0> | 135.3 |
C (mp-48) | <1 0 1> | <0 1 0> | 236.7 |
MgF2 (mp-1249) | <0 0 1> | <0 1 1> | 88.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 304.4 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 338.2 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 131.6 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 151.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 338.2 |
ZnTe (mp-2176) | <1 0 0> | <1 0 1> | 151.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 236.7 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 0> | 338.2 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 202.9 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 169.1 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 67.6 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 101.5 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 244.8 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 236.7 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 1> | 151.1 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 236.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 169.1 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 169.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 270.6 |
C (mp-66) | <1 1 0> | <0 1 0> | 304.4 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 254.4 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 270.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 304.4 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 338.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 236.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 304.4 |
MgF2 (mp-1249) | <1 0 0> | <0 1 1> | 88.3 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 135.3 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 151.1 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 135.3 |
TiO2 (mp-2657) | <0 0 1> | <0 1 1> | 88.3 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 169.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
30 | 20 | 24 | 0 | 0 | 0 |
20 | 66 | 33 | 0 | 0 | 0 |
24 | 33 | 93 | 0 | 0 | 0 |
0 | 0 | 0 | 35 | 0 | 0 |
0 | 0 | 0 | 0 | 28 | 0 |
0 | 0 | 0 | 0 | 0 | 16 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
46.8 | -9.7 | -8.8 | 0 | 0 | 0 |
-9.7 | 20.3 | -4.7 | 0 | 0 | 0 |
-8.8 | -4.7 | 14.7 | 0 | 0 | 0 |
0 | 0 | 0 | 28.8 | 0 | 0 |
0 | 0 | 0 | 0 | 35.2 | 0 |
0 | 0 | 0 | 0 | 0 | 64.5 |
Shear Modulus GV23 GPa |
Bulk Modulus KV38 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR28 GPa |
Shear Modulus GVRH21 GPa |
Bulk Modulus KVRH33 GPa |
Elastic Anisotropy1.58 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlPb2Cl5 (mp-27283) | 0.6573 | 0.000 | 3 |
Ca2CdSb2 (mp-569267) | 0.1695 | 0.000 | 3 |
KPb2Cl5 (mp-674993) | 0.6505 | 0.013 | 3 |
U2PbSe5 (mp-616821) | 0.6150 | 0.015 | 3 |
Sm2US5 (mp-555276) | 0.6460 | 0.035 | 3 |
TiTlCuTe3 (mp-9344) | 0.6793 | 0.000 | 4 |
BaYbCdSb2 (mp-865143) | 0.3342 | 0.000 | 4 |
KSr2Cd2Sb3 (mp-866639) | 0.7000 | 0.000 | 4 |
Mg2Si3 (mp-1072996) | 0.5487 | 0.219 | 2 |
Mg2Si3 (mp-1073035) | 0.5379 | 0.178 | 2 |
Mg4Si3 (mp-1074404) | 0.4768 | 0.133 | 2 |
Mg4Si3 (mp-1074562) | 0.5949 | 0.187 | 2 |
MgSi (mp-1073734) | 0.5319 | 0.172 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Cd Sb |
Final Energy/Atom-3.2423 eV |
Corrected Energy-33.1913 eV
Uncorrected energy = -32.4233 eV
Composition-based energy adjustment (-0.192 eV/atom x 4.0 atoms) = -0.7680 eV
Corrected energy = -33.1913 eV
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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)